 Entering Gaussian System, Link 0=g09
 Input=val_SS_Cis_Neu_CuCl_2.com
 Output=val_SS_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-13879.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     13882.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Aug  2 19:01:21 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_SS_Cis_Neu_CuCl_2
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.75101  -0.03259  -0.33225 
 C                    -3.85003  -1.05805  -0.68168 
 C                    -3.55794  -2.45142  -0.13292 
 H                    -2.57116  -2.81535  -0.40733 
 H                    -4.27892  -3.15956  -0.52712 
 H                    -3.6347   -2.47167   0.95042 
 C                    -5.24941  -0.5871   -0.30029 
 H                    -5.45259   0.40269  -0.69887 
 H                    -5.38758  -0.55761   0.77342 
 H                    -5.98352  -1.26996  -0.71613 
 C                    -2.34873   0.03889   1.12594 
 O                    -1.21735   0.11348   1.48634 
 N                    -1.52751  -0.22953  -1.13289 
 H                    -1.38567  -1.21483  -1.30101 
 H                    -1.66423   0.18832  -2.04048 
 Cu                    0.13886   0.62287  -0.29536 
 H                     3.38516  -2.4683   -0.74888 
 H                     4.91281  -2.20887   1.18203 
 H                     5.45909  -0.66389   0.54432 
 C                     5.02885  -1.62111   0.2764 
 C                     3.70339  -1.46841  -0.46087 
 H                     4.15307   0.39537  -1.48098 
 C                     3.8596   -0.62362  -1.72171 
 H                     2.95338  -0.5788   -2.31857 
 O                     3.74499   0.77591   1.52612 
 C                     2.55594  -0.97078   0.4452 
 H                     5.73327  -2.13669  -0.36801 
 N                     1.23371  -1.13516  -0.19338 
 C                     2.66909   0.47169   0.8702 
 O                     1.801     1.29011   0.63713 
 H                     3.73701   1.70406   1.7767 
 H                     4.63628  -1.04683  -2.34927 
 Cl                   -0.55281   2.71435  -0.87501 
 H                    -3.82172  -1.11045  -1.76809 
 H                    -3.11909   0.96289  -0.56447 
 O                    -3.35285   0.06287   1.95677 
 H                    -3.02961   0.15138   2.85709 
 H                     2.57323  -1.55124   1.36202 
 H                     1.34629  -1.50409  -1.12542 
 H                     0.70159  -1.82488   0.31429 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Aug  2 19:01:22 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5432         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5144         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4754         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0865         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5258         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.525          calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.088          calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.087          calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0847         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0863         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0862         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.083          calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0854         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.1897         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3035         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0096         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0085         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0506         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.0736         calculate D2E/DX2 analytically  !
 ! R20   R(16,30)                2.0193         calculate D2E/DX2 analytically  !
 ! R21   R(16,33)                2.2779         calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0881         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0859         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0831         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5244         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.085          calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5444         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0874         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.086          calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0845         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.2963         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9614         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.4775         calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.508          calculate D2E/DX2 analytically  !
 ! R36   R(26,38)                1.0853         calculate D2E/DX2 analytically  !
 ! R37   R(28,39)                1.0087         calculate D2E/DX2 analytically  !
 ! R38   R(28,40)                1.0083         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2156         calculate D2E/DX2 analytically  !
 ! R40   R(36,37)                0.9607         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             116.0132         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.2718         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.6138         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.9717         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.6292         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.6943         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.8967         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              113.0584         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.861          calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.577          calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             108.069          calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             106.766          calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.8773         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.7691         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.2353         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.0429         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.0404         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              107.6554         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              111.1797         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.9287         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.3016         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.3682         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.8294         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             108.1001         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.1792         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.2037         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.569          calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            109.7039         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            108.7019         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            113.3764         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           105.8763         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           111.0722         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.7893         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,28)            95.5507         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,33)            91.7757         calculate D2E/DX2 analytically  !
 ! A36   A(28,16,30)            79.7945         calculate D2E/DX2 analytically  !
 ! A37   A(28,16,33)           162.0429         calculate D2E/DX2 analytically  !
 ! A38   A(30,16,33)            93.6731         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.3313         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           111.3876         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           107.9082         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           112.1175         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.997          calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           108.9567         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           106.8735         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           108.6641         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           103.5379         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           111.4767         calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           113.2372         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           112.4878         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           111.3188         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           113.053          calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.6003         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           107.9499         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           107.4881         calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           107.1977         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           110.5836         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           112.0532         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           114.6956         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,38)           108.1463         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           107.1792         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,38)           108.6548         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,38)           105.803          calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           113.5429         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,39)           108.879          calculate D2E/DX2 analytically  !
 ! A66   A(16,28,40)           109.0306         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,39)           109.8865         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,40)           109.3161         calculate D2E/DX2 analytically  !
 ! A69   A(39,28,40)           105.8995         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           115.4274         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.1214         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           122.4374         calculate D2E/DX2 analytically  !
 ! A73   A(16,30,29)           116.9934         calculate D2E/DX2 analytically  !
 ! A74   A(11,36,37)           109.8676         calculate D2E/DX2 analytically  !
 ! A75   L(13,16,30,28,-1)     175.3452         calculate D2E/DX2 analytically  !
 ! A76   L(13,16,30,28,-2)     183.4886         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -50.6692         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            77.185          calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)         -167.4773         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)            74.1424         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)          -158.0035         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)          -42.6658         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)          -168.1151         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           -40.2609         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)           75.0767         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)          136.7059         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)          -45.7611         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)           9.7172         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)        -172.7498         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)        -103.6604         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)          73.8726         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -34.9643         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           80.3767         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)         -159.7744         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)          94.1666         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -150.4923         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)         -30.6434         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)        -153.841          calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         -38.4999         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)          81.349          calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.3766         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.6966         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.2632         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            178.9976         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             59.6776         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -59.3627         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.9124         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.4076         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.4478         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             51.7865         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.5656         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           170.7087         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.6736         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             58.9743         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -60.7514         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.8025         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.8455         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.1197         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)        -177.2518         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)          0.2982         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,28)         122.1344         calculate D2E/DX2 analytically  !
 ! D46   D(1,13,16,33)         -74.2804         calculate D2E/DX2 analytically  !
 ! D47   D(14,13,16,28)         -1.934          calculate D2E/DX2 analytically  !
 ! D48   D(14,13,16,33)        161.6512         calculate D2E/DX2 analytically  !
 ! D49   D(15,13,16,28)       -117.4979         calculate D2E/DX2 analytically  !
 ! D50   D(15,13,16,33)         46.0873         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,30,29)         119.7129         calculate D2E/DX2 analytically  !
 ! D52   D(14,13,30,29)         -2.4815         calculate D2E/DX2 analytically  !
 ! D53   D(15,13,30,29)       -118.2459         calculate D2E/DX2 analytically  !
 ! D54   D(13,16,28,26)       -177.1793         calculate D2E/DX2 analytically  !
 ! D55   D(13,16,28,39)         60.0597         calculate D2E/DX2 analytically  !
 ! D56   D(13,16,28,40)        -55.0414         calculate D2E/DX2 analytically  !
 ! D57   D(30,16,28,26)         -0.6678         calculate D2E/DX2 analytically  !
 ! D58   D(30,16,28,39)       -123.4288         calculate D2E/DX2 analytically  !
 ! D59   D(30,16,28,40)        121.4701         calculate D2E/DX2 analytically  !
 ! D60   D(33,16,28,26)         69.1901         calculate D2E/DX2 analytically  !
 ! D61   D(33,16,28,39)        -53.5708         calculate D2E/DX2 analytically  !
 ! D62   D(33,16,28,40)       -168.672          calculate D2E/DX2 analytically  !
 ! D63   D(28,16,30,29)         -0.8464         calculate D2E/DX2 analytically  !
 ! D64   D(33,16,30,29)       -163.9857         calculate D2E/DX2 analytically  !
 ! D65   D(18,20,21,17)        -62.3321         calculate D2E/DX2 analytically  !
 ! D66   D(18,20,21,23)        179.0668         calculate D2E/DX2 analytically  !
 ! D67   D(18,20,21,26)         51.0245         calculate D2E/DX2 analytically  !
 ! D68   D(19,20,21,17)        176.0822         calculate D2E/DX2 analytically  !
 ! D69   D(19,20,21,23)         57.4812         calculate D2E/DX2 analytically  !
 ! D70   D(19,20,21,26)        -70.5612         calculate D2E/DX2 analytically  !
 ! D71   D(27,20,21,17)         56.5949         calculate D2E/DX2 analytically  !
 ! D72   D(27,20,21,23)        -62.0061         calculate D2E/DX2 analytically  !
 ! D73   D(27,20,21,26)        169.9515         calculate D2E/DX2 analytically  !
 ! D74   D(17,21,23,22)        178.5459         calculate D2E/DX2 analytically  !
 ! D75   D(17,21,23,24)         56.8361         calculate D2E/DX2 analytically  !
 ! D76   D(17,21,23,32)        -62.6778         calculate D2E/DX2 analytically  !
 ! D77   D(20,21,23,22)        -63.9295         calculate D2E/DX2 analytically  !
 ! D78   D(20,21,23,24)        174.3608         calculate D2E/DX2 analytically  !
 ! D79   D(20,21,23,32)         54.8469         calculate D2E/DX2 analytically  !
 ! D80   D(26,21,23,22)         64.5138         calculate D2E/DX2 analytically  !
 ! D81   D(26,21,23,24)        -57.1959         calculate D2E/DX2 analytically  !
 ! D82   D(26,21,23,32)       -176.7098         calculate D2E/DX2 analytically  !
 ! D83   D(17,21,26,28)        -51.0685         calculate D2E/DX2 analytically  !
 ! D84   D(17,21,26,29)       -173.5514         calculate D2E/DX2 analytically  !
 ! D85   D(17,21,26,38)         68.664          calculate D2E/DX2 analytically  !
 ! D86   D(20,21,26,28)       -166.428          calculate D2E/DX2 analytically  !
 ! D87   D(20,21,26,29)         71.0891         calculate D2E/DX2 analytically  !
 ! D88   D(20,21,26,38)        -46.6955         calculate D2E/DX2 analytically  !
 ! D89   D(23,21,26,28)         66.0562         calculate D2E/DX2 analytically  !
 ! D90   D(23,21,26,29)        -56.4267         calculate D2E/DX2 analytically  !
 ! D91   D(23,21,26,38)       -174.2113         calculate D2E/DX2 analytically  !
 ! D92   D(31,25,29,26)       -178.8726         calculate D2E/DX2 analytically  !
 ! D93   D(31,25,29,30)         -0.195          calculate D2E/DX2 analytically  !
 ! D94   D(21,26,28,16)       -124.9398         calculate D2E/DX2 analytically  !
 ! D95   D(21,26,28,39)         -2.7356         calculate D2E/DX2 analytically  !
 ! D96   D(21,26,28,40)        113.0808         calculate D2E/DX2 analytically  !
 ! D97   D(29,26,28,16)          1.7205         calculate D2E/DX2 analytically  !
 ! D98   D(29,26,28,39)        123.9246         calculate D2E/DX2 analytically  !
 ! D99   D(29,26,28,40)       -120.2589         calculate D2E/DX2 analytically  !
 ! D100  D(38,26,28,16)        115.6256         calculate D2E/DX2 analytically  !
 ! D101  D(38,26,28,39)       -122.1702         calculate D2E/DX2 analytically  !
 ! D102  D(38,26,28,40)         -6.3538         calculate D2E/DX2 analytically  !
 ! D103  D(21,26,29,25)        -58.9226         calculate D2E/DX2 analytically  !
 ! D104  D(21,26,29,30)        122.4044         calculate D2E/DX2 analytically  !
 ! D105  D(28,26,29,25)        175.9967         calculate D2E/DX2 analytically  !
 ! D106  D(28,26,29,30)         -2.6762         calculate D2E/DX2 analytically  !
 ! D107  D(38,26,29,25)         60.1826         calculate D2E/DX2 analytically  !
 ! D108  D(38,26,29,30)       -118.4904         calculate D2E/DX2 analytically  !
 ! D109  D(25,29,30,16)       -176.2899         calculate D2E/DX2 analytically  !
 ! D110  D(26,29,30,16)          2.295          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    236 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 19:01:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.751009   -0.032588   -0.332249
      2          6           0       -3.850025   -1.058052   -0.681678
      3          6           0       -3.557939   -2.451421   -0.132923
      4          1           0       -2.571161   -2.815349   -0.407329
      5          1           0       -4.278921   -3.159556   -0.527120
      6          1           0       -3.634699   -2.471674    0.950423
      7          6           0       -5.249408   -0.587104   -0.300290
      8          1           0       -5.452589    0.402690   -0.698868
      9          1           0       -5.387584   -0.557606    0.773422
     10          1           0       -5.983522   -1.269961   -0.716126
     11          6           0       -2.348730    0.038891    1.125943
     12          8           0       -1.217348    0.113481    1.486336
     13          7           0       -1.527508   -0.229529   -1.132888
     14          1           0       -1.385665   -1.214834   -1.301007
     15          1           0       -1.664233    0.188318   -2.040483
     16         29           0        0.138862    0.622874   -0.295364
     17          1           0        3.385163   -2.468299   -0.748881
     18          1           0        4.912808   -2.208875    1.182029
     19          1           0        5.459094   -0.663893    0.544321
     20          6           0        5.028848   -1.621106    0.276397
     21          6           0        3.703385   -1.468412   -0.460874
     22          1           0        4.153068    0.395373   -1.480975
     23          6           0        3.859600   -0.623622   -1.721708
     24          1           0        2.953378   -0.578796   -2.318567
     25          8           0        3.744985    0.775908    1.526120
     26          6           0        2.555943   -0.970783    0.445199
     27          1           0        5.733269   -2.136694   -0.368008
     28          7           0        1.233710   -1.135159   -0.193379
     29          6           0        2.669093    0.471686    0.870195
     30          8           0        1.801004    1.290109    0.637133
     31          1           0        3.737014    1.704056    1.776702
     32          1           0        4.636277   -1.046825   -2.349269
     33         17           0       -0.552806    2.714348   -0.875013
     34          1           0       -3.821723   -1.110451   -1.768089
     35          1           0       -3.119086    0.962888   -0.564468
     36          8           0       -3.352846    0.062867    1.956770
     37          1           0       -3.029611    0.151384    2.857091
     38          1           0        2.573233   -1.551242    1.362016
     39          1           0        1.346288   -1.504088   -1.125419
     40          1           0        0.701589   -1.824875    0.314290
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543215   0.000000
     3  C    2.557659   1.525753   0.000000
     4  H    2.789577   2.190629   1.086956   0.000000
     5  H    3.485745   2.150386   1.084740   1.746217   0.000000
     6  H    2.894010   2.169895   1.086251   1.758612   1.752523
     7  C    2.559396   1.524966   2.522847   3.485619   2.758769
     8  H    2.760871   2.168473   3.472167   4.329365   3.754543
     9  H    2.906833   2.175282   2.784887   3.797870   3.112987
    10  H    3.482469   2.144272   2.760331   3.758695   2.551854
    11  C    1.514352   2.593196   3.041148   3.247628   4.085134
    12  O    2.383423   3.606073   3.831330   3.741233   4.913248
    13  N    1.475386   2.506816   3.171653   2.881339   4.064762
    14  H    2.049478   2.545824   2.759047   2.183050   3.570963
    15  H    2.036650   2.859629   3.767377   3.537192   4.509448
    16  Cu   2.963502   4.345799   4.810823   4.379285   5.820420
    17  H    6.615049   7.371652   6.970391   5.976194   7.698389
    18  H    8.109461   9.032444   8.575633   7.674872   9.397493
    19  H    8.280864   9.397773   9.217418   8.367759  10.109662
    20  C    7.963668   8.948146   8.636543   7.723589   9.468212
    21  C    6.613421   7.567771   7.334895   6.417713   8.159753
    22  H    7.012061   8.173177   8.329532   7.528393   9.200315
    23  C    6.780860   7.791579   7.802882   6.919967   8.607760
    24  H    6.064968   7.013942   7.119060   6.259036   7.885160
    25  O    6.804788   8.119234   8.154801   7.518580   9.169882
    26  C    5.445032   6.504913   6.317125   5.515109   7.242341
    27  H    8.741368   9.648906   9.299509   8.332207  10.065561
    28  N    4.136778   5.107714   4.969517   4.164836   5.882063
    29  C    5.574735   6.873668   6.951743   6.316402   7.963247
    30  O    4.838393   6.259972   6.581056   6.087817   7.623680
    31  H    7.039748   8.440144   8.609936   8.061519   9.654923
    32  H    7.724574   8.648601   8.604084   7.671113   9.341553
    33  Cl   3.559824   5.013984   6.022183   5.905085   6.964748
    34  H    2.090419   1.088042   2.131091   2.514409   2.438825
    35  H    1.086452   2.152257   3.469341   3.820993   4.282658
    36  O    2.368740   2.909477   3.275748   3.805801   4.172689
    37  H    3.206767   3.828668   3.999238   4.434875   4.896528
    38  H    5.790026   6.758562   6.374671   5.585100   7.287491
    39  H    4.425186   5.234264   5.092537   4.193026   5.894193
    40  H    3.943442   4.721987   4.328526   3.494662   5.224445
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779060   0.000000
     8  H    3.779795   1.086204   0.000000
     9  H    2.601459   1.082968   1.758986   0.000000
    10  H    3.120652   1.085420   1.754978   1.755376   0.000000
    11  C    2.826210   3.292407   3.618871   3.116843   4.279956
    12  O    3.579639   4.465463   4.774518   4.283628   5.429656
    13  N    3.715865   3.830616   3.999292   4.317620   4.594807
    14  H    3.421511   4.040296   4.418012   4.555278   4.635236
    15  H    4.461369   4.059930   4.024615   4.726289   4.747289
    16  Cu   5.036663   5.522456   5.610314   5.751299   6.422106
    17  H    7.222611   8.848500   9.292521   9.106550   9.445070
    18  H    8.554682  10.397021  10.853548  10.439910  11.100205
    19  H    9.280628  10.742033  11.033945  10.849618  11.527771
    20  C    8.731256  10.346220  10.719488  10.482372  11.062581
    21  C    7.539613   8.997499   9.348236   9.219478   9.692301
    22  H    8.647599   9.527110   9.637447   9.849595  10.300912
    23  C    8.168237   9.219316   9.424244   9.578123   9.915442
    24  H    7.594211   8.447438   8.616671   8.895645   9.105696
    25  O    8.083189   9.278614   9.470229   9.260056  10.191030
    26  C    6.389990   7.850253   8.205602   7.961034   8.623262
    27  H    9.466219  11.091664  11.475250  11.290250  11.753961
    28  N    5.176482   6.507120   6.879469   6.716383   7.237394
    29  C    6.957557   8.074263   8.272148   8.122737   8.967580
    30  O    6.617857   7.356018   7.428797   7.423505   8.305668
    31  H    8.512439   9.503636   9.605769   9.454098  10.466508
    32  H    9.018160  10.106257  10.325218  10.510391  10.746957
    33  Cl   6.302786   5.769572   5.420578   6.066144   6.737406
    34  H    3.046016   2.113436   2.468310   3.035924   2.409449
    35  H    3.789059   2.647742   2.403564   3.041042   3.635053
    36  O    2.741546   3.018895   3.402472   2.434226   3.980108
    37  H    3.298780   3.929621   4.310316   3.225582   4.849092
    38  H    6.289278   8.055218   8.513455   8.044151   8.809986
    39  H    5.482296   6.710060   7.074071   7.060202   7.344961
    40  H    4.430170   6.109349   6.622873   6.236570   6.786781
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.189736   0.000000
    13  N    2.418424   2.659735   0.000000
    14  H    2.896447   3.092254   1.009559   0.000000
    15  H    3.243011   3.555806   1.008473   1.610360   0.000000
    16  Cu   2.923912   2.296354   2.050567   2.590882   2.546651
    17  H    6.532878   5.731046   5.412383   4.963549   5.849979
    18  H    7.601680   6.562374   7.124207   6.842832   7.706399
    19  H    7.860935   6.787237   7.198216   7.110520   7.625566
    20  C    7.609598   6.594521   6.848969   6.618099   7.310218
    21  C    6.435685   5.523371   5.417442   5.164161   5.835344
    22  H    7.014020   6.142130   5.725435   5.770851   5.847813
    23  C    6.862317   6.050642   5.433503   5.295217   5.592280
    24  H    6.352837   5.687837   4.648243   4.501918   4.689150
    25  O    6.151154   5.006510   5.990026   6.187024   6.505810
    26  C    5.053580   4.061689   4.440089   4.317994   5.033092
    27  H    8.501986   7.537437   7.545939   7.238752   7.932584
    28  N    3.994106   3.223078   3.054041   2.845051   3.682589
    29  C    5.042942   3.951248   4.702712   4.898932   5.227816
    30  O    4.361740   3.349037   4.064636   4.492882   4.515688
    31  H    6.342913   5.211520   6.318200   6.650868   6.785413
    32  H    7.876941   7.093878   6.335598   6.114807   6.427858
    33  Cl   3.793051   3.575205   3.111745   4.039009   2.995733
    34  H    3.444723   4.344199   2.538292   2.482628   2.532936
    35  H    2.074779   2.922994   2.068352   2.879186   2.212505
    36  O    1.303494   2.187286   3.600464   4.014403   4.341104
    37  H    1.863633   2.272598   4.280344   4.675349   5.084472
    38  H    5.177835   4.141891   4.978709   4.783068   5.706066
    39  H    4.593754   4.001253   3.143765   2.752829   3.572788
    40  H    3.665631   2.968709   3.099730   2.708868   3.898078
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.505496   0.000000
    18  H    5.743871   2.475765   0.000000
    19  H    5.537663   3.038000   1.758428   0.000000
    20  C    5.410575   2.114387   1.085867   1.083121   0.000000
    21  C    4.136024   1.088112   2.170281   2.177196   1.524381
    22  H    4.191811   3.053892   3.801434   2.632408   2.814522
    23  C    4.175177   2.138765   3.471882   2.773967   2.520821
    24  H    3.668632   2.494108   4.330207   3.805520   3.482503
    25  O    4.042938   3.978691   3.223529   2.444407   2.992622
    26  C    2.988387   2.087100   2.762355   2.921009   2.562552
    27  H    6.238420   2.401797   1.755272   1.754041   1.085034
    28  N    2.073589   2.591254   4.071901   4.315109   3.854855
    29  C    2.789884   3.431862   3.509545   3.029825   3.209489
    30  O    2.019274   4.307694   4.714141   4.148296   4.361683
    31  H    4.290584   4.889879   4.128820   3.176713   3.869942
    32  H    5.218540   2.479338   3.727854   3.032578   2.716253
    33  Cl   2.277863   6.510249   7.638225   7.040594   7.160780
    34  H    4.567228   7.404171   9.284490   9.574979   9.097983
    35  H    3.286678   7.356107   8.810315   8.801193   8.589116
    36  O    4.192582   7.689481   8.607094   8.953964   8.712761
    37  H    4.494385   7.811216   8.453323   8.835819   8.645257
    38  H    3.660581   2.440514   2.436901   3.127972   2.685795
    39  H    2.582796   2.286590   4.305938   4.517647   3.942084
    40  H    2.584534   2.957346   4.316803   4.902514   4.332220
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171754   0.000000
    23  C    1.525705   1.087394   0.000000
    24  H    2.192020   1.757789   1.086043   0.000000
    25  O    2.997807   3.058424   3.538391   4.152527   0.000000
    26  C    1.544418   2.850848   2.552553   2.819576   2.373424
    27  H    2.139078   3.185450   2.762703   3.736244   4.003029
    28  N    2.506373   3.538797   3.081032   2.789843   3.593794
    29  C    2.570114   2.781368   3.055318   3.369352   1.296276
    30  O    3.526203   3.289246   3.669375   3.681974   2.198582
    31  H    3.882323   3.535281   4.203806   4.753601   0.961412
    32  H    2.148036   1.751388   1.084509   1.747038   4.374402
    33  Cl   5.981819   5.281106   5.597166   5.022148   5.290935
    34  H    7.646188   8.120790   7.696874   6.818187   8.465532
    35  H    7.243484   7.351618   7.249709   6.506033   7.177812
    36  O    7.614474   8.262409   8.125383   7.645829   7.146544
    37  H    7.678923   8.394595   8.308265   7.944605   6.932291
    38  H    2.146400   3.790486   3.467647   3.825814   2.610663
    39  H    2.449245   3.407695   2.729014   2.205109   4.240612
    40  H    3.120693   4.479418   3.944785   3.681739   4.182686
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480812   0.000000
    28  N    1.477532   4.612982   0.000000
    29  C    1.508026   4.210222   2.402804   0.000000
    30  O    2.391319   5.311873   2.625547   1.215612   0.000000
    31  H    3.212879   4.830753   4.267188   1.865729   2.284317
    32  H    3.484627   2.513285   4.029035   4.067018   4.734832
    33  Cl   4.998747   7.956406   4.298252   4.296035   3.139341
    34  H    6.752242   9.711399   5.295066   7.182924   6.569843
    35  H    6.079841   9.381375   4.846271   5.983523   5.075254
    36  O    6.186038   9.633283   5.205276   6.132824   5.459829
    37  H    6.186671   9.613773   5.397820   6.043639   5.436888
    38  H    1.085258   3.649872   2.094445   2.084062   3.032337
    39  H    2.052930   4.496606   1.008703   3.104186   3.334800
    40  H    2.045786   5.087294   1.008260   3.074784   3.319046
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.039807   0.000000
    33  Cl   5.143427   6.576202   0.000000
    34  H    8.810306   8.478183   5.110038   0.000000
    35  H    7.282617   8.207930   3.122474   2.498227   0.000000
    36  O    7.279563   9.143275   4.784305   3.933331   2.687252
    37  H    7.026040   9.343860   5.160615   4.859214   3.517614
    38  H    3.481855   4.276006   5.742097   7.133535   6.514191
    39  H    4.942678   3.539905   4.632976   5.222673   5.132271
    40  H    4.879120   4.814736   4.857211   5.030612   4.810550
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960674   0.000000
    38  H    6.170696   6.043678   0.000000
    39  H    5.834132   6.144059   2.773977   0.000000
    40  H    4.764426   4.928822   2.162327   1.609752   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.751009   -0.032588   -0.332249
      2          6           0       -3.850025   -1.058052   -0.681678
      3          6           0       -3.557939   -2.451421   -0.132923
      4          1           0       -2.571161   -2.815349   -0.407329
      5          1           0       -4.278921   -3.159556   -0.527120
      6          1           0       -3.634699   -2.471674    0.950423
      7          6           0       -5.249408   -0.587104   -0.300290
      8          1           0       -5.452589    0.402690   -0.698868
      9          1           0       -5.387584   -0.557606    0.773422
     10          1           0       -5.983522   -1.269961   -0.716126
     11          6           0       -2.348730    0.038891    1.125943
     12          8           0       -1.217348    0.113481    1.486336
     13          7           0       -1.527508   -0.229529   -1.132888
     14          1           0       -1.385665   -1.214834   -1.301007
     15          1           0       -1.664233    0.188318   -2.040483
     16         29           0        0.138862    0.622874   -0.295364
     17          1           0        3.385163   -2.468299   -0.748881
     18          1           0        4.912808   -2.208875    1.182029
     19          1           0        5.459094   -0.663893    0.544321
     20          6           0        5.028848   -1.621106    0.276397
     21          6           0        3.703385   -1.468412   -0.460874
     22          1           0        4.153068    0.395373   -1.480975
     23          6           0        3.859600   -0.623622   -1.721708
     24          1           0        2.953378   -0.578796   -2.318567
     25          8           0        3.744985    0.775908    1.526120
     26          6           0        2.555943   -0.970783    0.445199
     27          1           0        5.733269   -2.136694   -0.368008
     28          7           0        1.233710   -1.135159   -0.193379
     29          6           0        2.669093    0.471686    0.870195
     30          8           0        1.801004    1.290109    0.637133
     31          1           0        3.737014    1.704056    1.776702
     32          1           0        4.636277   -1.046825   -2.349269
     33         17           0       -0.552806    2.714348   -0.875013
     34          1           0       -3.821723   -1.110451   -1.768089
     35          1           0       -3.119086    0.962888   -0.564468
     36          8           0       -3.352846    0.062867    1.956770
     37          1           0       -3.029611    0.151384    2.857091
     38          1           0        2.573233   -1.551242    1.362016
     39          1           0        1.346288   -1.504088   -1.125419
     40          1           0        0.701589   -1.824875    0.314290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5829229      0.1790287      0.1642992
 Leave Link  202 at Mon Aug  2 19:01:22 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.8993095576 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2755
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    368.042 Ang**2
 GePol: Cavity volume                                =    400.438 Ang**3
 Leave Link  301 at Mon Aug  2 19:01:22 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.05D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 19:01:25 2021, MaxMem=  4294967296 cpu:        48.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 19:01:26 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75774114750    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Aug  2 19:01:31 2021, MaxMem=  4294967296 cpu:        74.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22770075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    487.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2466    331.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for    309.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.63D-12 for   2138   2113.
 E= -2903.67677760009    
 DIIS: error= 6.60D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.67677760009     IErMin= 1 ErrMin= 6.60D-02
 ErrMax= 6.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 1.47D+01
 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.178 Goal=   None    Shift=    0.000
 Gap=     0.386 Goal=   None    Shift=    0.000
 GapD=    0.386 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.41D-02 MaxDP=5.80D+00              OVMax= 7.26D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.80D-03    CP:  1.12D+00
 E= -2904.21588726777     Delta-E=       -0.539109667684 Rises=F Damp=T
 DIIS: error= 3.01D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.21588726777     IErMin= 2 ErrMin= 3.01D-02
 ErrMax= 3.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D+00 BMatP= 1.47D+01
 IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
 Coeff-Com: -0.412D+00 0.141D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.288D+00 0.129D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.028 Goal=   None    Shift=    0.000
 RMSDP=7.38D-03 MaxDP=1.74D+00 DE=-5.39D-01 OVMax= 6.66D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.11D-03    CP:  9.92D-01  6.99D-01
 E= -2905.02390532822     Delta-E=       -0.808018060442 Rises=F Damp=F
 DIIS: error= 1.40D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.02390532822     IErMin= 3 ErrMin= 1.40D-02
 ErrMax= 1.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-01 BMatP= 2.98D+00
 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
 Coeff-Com:  0.782D-01 0.755D-01 0.846D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.673D-01 0.649D-01 0.868D+00
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.39D-03 MaxDP=4.78D-01 DE=-8.08D-01 OVMax= 7.18D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.00D-03    CP:  9.66D-01  4.86D-01  9.45D-01
 E= -2905.07606786663     Delta-E=       -0.052162538413 Rises=F Damp=F
 DIIS: error= 4.31D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.07606786663     IErMin= 4 ErrMin= 4.31D-03
 ErrMax= 4.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 4.14D-01
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02
 Coeff-Com:  0.433D-02 0.292D-02 0.387D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.205D+00 0.795D+00
 Coeff:      0.415D-02 0.279D-02 0.379D+00 0.614D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.71D-04 MaxDP=1.50D-01 DE=-5.22D-02 OVMax= 1.99D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.82D-04    CP:  9.67D-01  4.79D-01  9.78D-01  7.90D-01
 E= -2905.10066314935     Delta-E=       -0.024595282720 Rises=F Damp=F
 DIIS: error= 2.00D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10066314935     IErMin= 5 ErrMin= 2.00D-03
 ErrMax= 2.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.58D-01
 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02
 Coeff-Com: -0.258D-01 0.324D-01 0.994D-01 0.247D+00 0.647D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.252D-01 0.317D-01 0.974D-01 0.242D+00 0.654D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.97D-04 MaxDP=8.45D-02 DE=-2.46D-02 OVMax= 8.07D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  9.71D-01  5.34D-01  9.72D-01  8.30D-01  7.53D-01
 E= -2905.10245710693     Delta-E=       -0.001793957580 Rises=F Damp=F
 DIIS: error= 6.95D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10245710693     IErMin= 6 ErrMin= 6.95D-04
 ErrMax= 6.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 1.07D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03
 Coeff-Com: -0.192D-01 0.245D-01-0.737D-02 0.254D-01 0.280D+00 0.697D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.190D-01 0.243D-01-0.732D-02 0.252D-01 0.278D+00 0.699D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.80D-04 MaxDP=3.62D-02 DE=-1.79D-03 OVMax= 7.71D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.90D-05    CP:  9.75D-01  5.51D-01  9.69D-01  8.64D-01  8.99D-01
                    CP:  9.62D-01
 E= -2905.10285963505     Delta-E=       -0.000402528126 Rises=F Damp=F
 DIIS: error= 4.90D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10285963505     IErMin= 7 ErrMin= 4.90D-04
 ErrMax= 4.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.54D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03
 Coeff-Com: -0.162D-02 0.185D-02-0.254D-01-0.491D-01-0.830D-01 0.169D+00
 Coeff-Com:  0.988D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.161D-02 0.184D-02-0.253D-01-0.488D-01-0.826D-01 0.168D+00
 Coeff:      0.988D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=3.37D-02 DE=-4.03D-04 OVMax= 7.68D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  9.78D-01  5.66D-01  9.69D-01  8.75D-01  9.64D-01
                    CP:  1.12D+00  1.32D+00
 E= -2905.10297525780     Delta-E=       -0.000115622746 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10297525780     IErMin= 8 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 1.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com:  0.290D-02-0.394D-02-0.601D-02-0.191D-01-0.815D-01-0.763D-01
 Coeff-Com:  0.367D+00 0.817D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.290D-02-0.393D-02-0.599D-02-0.190D-01-0.814D-01-0.762D-01
 Coeff:      0.366D+00 0.817D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.47D-05 MaxDP=4.53D-03 DE=-1.16D-04 OVMax= 3.13D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  9.79D-01  5.72D-01  9.66D-01  8.77D-01  9.55D-01
                    CP:  1.19D+00  1.45D+00  9.01D-01
 E= -2905.10299308050     Delta-E=       -0.000017822696 Rises=F Damp=F
 DIIS: error= 4.78D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10299308050     IErMin= 9 ErrMin= 4.78D-05
 ErrMax= 4.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 3.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-03 0.791D-03 0.287D-02 0.522D-02 0.468D-02-0.233D-01
 Coeff-Com: -0.830D-01 0.121D+00 0.972D+00
 Coeff:     -0.427D-03 0.791D-03 0.287D-02 0.522D-02 0.468D-02-0.233D-01
 Coeff:     -0.830D-01 0.121D+00 0.972D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=3.92D-03 DE=-1.78D-05 OVMax= 8.41D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.68D-06    CP:  9.79D-01  5.73D-01  9.67D-01  8.74D-01  9.48D-01
                    CP:  1.16D+00  1.47D+00  1.08D+00  1.21D+00
 E= -2905.10299496436     Delta-E=       -0.000001883865 Rises=F Damp=F
 DIIS: error= 2.78D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10299496436     IErMin=10 ErrMin= 2.78D-05
 ErrMax= 2.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 5.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-03 0.759D-03 0.159D-02 0.333D-02 0.511D-02-0.614D-02
 Coeff-Com: -0.520D-01-0.354D-01 0.149D+00 0.934D+00
 Coeff:     -0.502D-03 0.759D-03 0.159D-02 0.333D-02 0.511D-02-0.614D-02
 Coeff:     -0.520D-01-0.354D-01 0.149D+00 0.934D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.73D-06 MaxDP=1.86D-03 DE=-1.88D-06 OVMax= 3.45D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.57D-06    CP:  9.79D-01  5.74D-01  9.66D-01  8.74D-01  9.48D-01
                    CP:  1.17D+00  1.49D+00  1.12D+00  1.43D+00  1.03D+00
 E= -2905.10299542657     Delta-E=       -0.000000462210 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10299542657     IErMin=11 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04 0.922D-05 0.134D-03 0.184D-03-0.508D-03-0.113D-02
 Coeff-Com: -0.312D-03-0.252D-01-0.124D+00 0.317D+00 0.834D+00
 Coeff:     -0.267D-04 0.922D-05 0.134D-03 0.184D-03-0.508D-03-0.113D-02
 Coeff:     -0.312D-03-0.252D-01-0.124D+00 0.317D+00 0.834D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=1.37D-03 DE=-4.62D-07 OVMax= 1.79D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.79D-01  5.75D-01  9.66D-01  8.74D-01  9.46D-01
                    CP:  1.17D+00  1.49D+00  1.15D+00  1.46D+00  1.23D+00
                    CP:  1.09D+00
 E= -2905.10299554197     Delta-E=       -0.000000115397 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10299554197     IErMin=12 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-04-0.552D-04-0.165D-03-0.247D-03 0.598D-03 0.215D-02
 Coeff-Com:  0.300D-02-0.835D-02-0.296D-01-0.447D-01 0.128D+00 0.949D+00
 Coeff:      0.305D-04-0.552D-04-0.165D-03-0.247D-03 0.598D-03 0.215D-02
 Coeff:      0.300D-02-0.835D-02-0.296D-01-0.447D-01 0.128D+00 0.949D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.68D-04 DE=-1.15D-07 OVMax= 1.59D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.61D-07    CP:  9.79D-01  5.74D-01  9.66D-01  8.74D-01  9.46D-01
                    CP:  1.16D+00  1.49D+00  1.15D+00  1.48D+00  1.28D+00
                    CP:  1.13D+00  1.01D+00
 E= -2905.10299560572     Delta-E=       -0.000000063747 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10299560572     IErMin=13 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-04-0.183D-04-0.583D-04-0.752D-04 0.401D-03 0.904D-03
 Coeff-Com:  0.290D-04 0.596D-02 0.340D-01-0.932D-01-0.256D+00 0.622D-01
 Coeff-Com:  0.125D+01
 Coeff:      0.163D-04-0.183D-04-0.583D-04-0.752D-04 0.401D-03 0.904D-03
 Coeff:      0.290D-04 0.596D-02 0.340D-01-0.932D-01-0.256D+00 0.622D-01
 Coeff:      0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.78D-07 MaxDP=1.05D-04 DE=-6.37D-08 OVMax= 2.12D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  9.79D-01  5.74D-01  9.66D-01  8.74D-01  9.45D-01
                    CP:  1.16D+00  1.49D+00  1.15D+00  1.48D+00  1.31D+00
                    CP:  1.22D+00  1.26D+00  1.56D+00
 E= -2905.10299567275     Delta-E=       -0.000000067030 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10299567275     IErMin=14 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 3.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-05 0.218D-04 0.540D-04 0.417D-04-0.755D-03-0.160D-02
 Coeff-Com: -0.670D-03 0.822D-02 0.164D-01 0.474D-02-0.128D+00-0.642D+00
 Coeff-Com:  0.260D+00 0.148D+01
 Coeff:     -0.781D-05 0.218D-04 0.540D-04 0.417D-04-0.755D-03-0.160D-02
 Coeff:     -0.670D-03 0.822D-02 0.164D-01 0.474D-02-0.128D+00-0.642D+00
 Coeff:      0.260D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.11D-04 DE=-6.70D-08 OVMax= 3.11D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  9.79D-01  5.74D-01  9.66D-01  8.74D-01  9.45D-01
                    CP:  1.16D+00  1.48D+00  1.15D+00  1.49D+00  1.35D+00
                    CP:  1.28D+00  1.46D+00  2.58D+00  2.15D+00
 E= -2905.10299574770     Delta-E=       -0.000000074959 Rises=F Damp=F
 DIIS: error= 6.29D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10299574770     IErMin=15 ErrMin= 6.29D-06
 ErrMax= 6.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.862D-05 0.126D-04 0.739D-04 0.623D-04-0.847D-03-0.171D-02
 Coeff-Com:  0.359D-03-0.133D-02-0.248D-01 0.866D-01 0.204D+00-0.270D+00
 Coeff-Com: -0.115D+01 0.470D+00 0.169D+01
 Coeff:     -0.862D-05 0.126D-04 0.739D-04 0.623D-04-0.847D-03-0.171D-02
 Coeff:      0.359D-03-0.133D-02-0.248D-01 0.866D-01 0.204D+00-0.270D+00
 Coeff:     -0.115D+01 0.470D+00 0.169D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.79D-04 DE=-7.50D-08 OVMax= 4.41D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.75D-07    CP:  9.79D-01  5.74D-01  9.66D-01  8.73D-01  9.45D-01
                    CP:  1.16D+00  1.48D+00  1.15D+00  1.49D+00  1.40D+00
                    CP:  1.32D+00  1.70D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2905.10299580834     Delta-E=       -0.000000060636 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10299580834     IErMin=16 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05-0.583D-05 0.218D-04 0.269D-04-0.299D-04-0.123D-03
 Coeff-Com:  0.317D-03-0.286D-02-0.119D-01 0.326D-01 0.111D+00 0.910D-01
 Coeff-Com: -0.503D+00-0.301D+00 0.623D+00 0.961D+00
 Coeff:      0.190D-05-0.583D-05 0.218D-04 0.269D-04-0.299D-04-0.123D-03
 Coeff:      0.317D-03-0.286D-02-0.119D-01 0.326D-01 0.111D+00 0.910D-01
 Coeff:     -0.503D+00-0.301D+00 0.623D+00 0.961D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.40D-07 MaxDP=6.78D-05 DE=-6.06D-08 OVMax= 1.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  9.79D-01  5.74D-01  9.66D-01  8.73D-01  9.44D-01
                    CP:  1.16D+00  1.48D+00  1.16D+00  1.49D+00  1.41D+00
                    CP:  1.35D+00  1.78D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.54D+00
 E= -2905.10299581812     Delta-E=       -0.000000009782 Rises=F Damp=F
 DIIS: error= 7.34D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10299581812     IErMin=17 ErrMin= 7.34D-07
 ErrMax= 7.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-05-0.583D-05-0.188D-04-0.171D-04 0.255D-03 0.517D-03
 Coeff-Com:  0.109D-03-0.132D-02 0.391D-03-0.896D-02-0.422D-02 0.128D+00
 Coeff-Com:  0.109D+00-0.290D+00-0.237D+00 0.468D+00 0.835D+00
 Coeff:      0.307D-05-0.583D-05-0.188D-04-0.171D-04 0.255D-03 0.517D-03
 Coeff:      0.109D-03-0.132D-02 0.391D-03-0.896D-02-0.422D-02 0.128D+00
 Coeff:      0.109D+00-0.290D+00-0.237D+00 0.468D+00 0.835D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=2.85D-05 DE=-9.78D-09 OVMax= 6.25D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.43D-08    CP:  9.79D-01  5.74D-01  9.66D-01  8.73D-01  9.44D-01
                    CP:  1.16D+00  1.48D+00  1.16D+00  1.49D+00  1.41D+00
                    CP:  1.35D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.26D+00
 E= -2905.10299581966     Delta-E=       -0.000000001543 Rises=F Damp=F
 DIIS: error= 4.75D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10299581966     IErMin=18 ErrMin= 4.75D-07
 ErrMax= 4.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-06 0.661D-06-0.113D-04-0.107D-04 0.837D-04 0.181D-03
 Coeff-Com: -0.608D-04 0.179D-03 0.231D-02-0.955D-02-0.269D-01 0.115D-01
 Coeff-Com:  0.144D+00 0.994D-02-0.213D+00-0.141D+00 0.216D+00 0.101D+01
 Coeff:     -0.314D-06 0.661D-06-0.113D-04-0.107D-04 0.837D-04 0.181D-03
 Coeff:     -0.608D-04 0.179D-03 0.231D-02-0.955D-02-0.269D-01 0.115D-01
 Coeff:      0.144D+00 0.994D-02-0.213D+00-0.141D+00 0.216D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=3.03D-05 DE=-1.54D-09 OVMax= 1.56D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.02D-08    CP:  9.79D-01  5.74D-01  9.66D-01  8.73D-01  9.44D-01
                    CP:  1.16D+00  1.48D+00  1.16D+00  1.49D+00  1.41D+00
                    CP:  1.35D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.34D+00  1.41D+00
 E= -2905.10299581998     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10299581998     IErMin=19 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 2.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-06 0.837D-06 0.296D-05 0.399D-05-0.303D-04-0.813D-04
 Coeff-Com: -0.781D-04 0.222D-03 0.425D-03 0.435D-03-0.391D-02-0.217D-01
 Coeff-Com: -0.266D-02 0.605D-01 0.158D-01-0.120D+00-0.131D+00 0.176D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.458D-06 0.837D-06 0.296D-05 0.399D-05-0.303D-04-0.813D-04
 Coeff:     -0.781D-04 0.222D-03 0.425D-03 0.435D-03-0.391D-02-0.217D-01
 Coeff:     -0.266D-02 0.605D-01 0.158D-01-0.120D+00-0.131D+00 0.176D+00
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.31D-08 MaxDP=1.11D-05 DE=-3.13D-10 OVMax= 7.76D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  9.79D-01  5.74D-01  9.66D-01  8.73D-01  9.44D-01
                    CP:  1.16D+00  1.48D+00  1.16D+00  1.49D+00  1.41D+00
                    CP:  1.35D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.38D+00  1.74D+00  1.44D+00
 E= -2905.10299582023     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 3.84D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10299582023     IErMin=20 ErrMin= 3.84D-07
 ErrMax= 3.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-11 BMatP= 8.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-06-0.768D-06 0.414D-05 0.229D-05-0.368D-04-0.789D-04
 Coeff-Com:  0.358D-04-0.760D-04-0.901D-03 0.408D-02 0.111D-01-0.288D-02
 Coeff-Com: -0.608D-01-0.105D-01 0.911D-01 0.745D-01-0.838D-01-0.462D+00
 Coeff-Com: -0.103D+00 0.154D+01
 Coeff:      0.500D-06-0.768D-06 0.414D-05 0.229D-05-0.368D-04-0.789D-04
 Coeff:      0.358D-04-0.760D-04-0.901D-03 0.408D-02 0.111D-01-0.288D-02
 Coeff:     -0.608D-01-0.105D-01 0.911D-01 0.745D-01-0.838D-01-0.462D+00
 Coeff:     -0.103D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.91D-08 MaxDP=1.63D-05 DE=-2.56D-10 OVMax= 1.05D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10299582008     Delta-E=        0.000000000149 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10299582023     IErMin=20 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 5.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-06-0.207D-05-0.238D-05 0.289D-04 0.776D-04 0.716D-04
 Coeff-Com: -0.226D-03-0.670D-03 0.566D-03 0.507D-02 0.176D-01-0.296D-02
 Coeff-Com: -0.529D-01-0.883D-02 0.113D+00 0.115D+00-0.186D+00-0.965D+00
 Coeff-Com:  0.116D+00 0.185D+01
 Coeff:     -0.115D-06-0.207D-05-0.238D-05 0.289D-04 0.776D-04 0.716D-04
 Coeff:     -0.226D-03-0.670D-03 0.566D-03 0.507D-02 0.176D-01-0.296D-02
 Coeff:     -0.529D-01-0.883D-02 0.113D+00 0.115D+00-0.186D+00-0.965D+00
 Coeff:      0.116D+00 0.185D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=1.15D-05 DE= 1.49D-10 OVMax= 1.64D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.19D-08    CP:  1.00D+00
 E= -2905.10299582024     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10299582024     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-05-0.387D-05 0.208D-04 0.648D-04 0.397D-04-0.128D-04
 Coeff-Com:  0.256D-05-0.194D-02-0.327D-02 0.816D-02 0.289D-01-0.113D-01
 Coeff-Com: -0.509D-01-0.400D-02 0.859D-01 0.190D+00-0.270D+00-0.780D+00
 Coeff-Com:  0.575D+00 0.123D+01
 Coeff:     -0.379D-05-0.387D-05 0.208D-04 0.648D-04 0.397D-04-0.128D-04
 Coeff:      0.256D-05-0.194D-02-0.327D-02 0.816D-02 0.289D-01-0.113D-01
 Coeff:     -0.509D-01-0.400D-02 0.859D-01 0.190D+00-0.270D+00-0.780D+00
 Coeff:      0.575D+00 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=5.62D-06 DE=-1.59D-10 OVMax= 1.14D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.00D+00  1.50D+00
 E= -2905.10299582041     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 7.29D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10299582041     IErMin=20 ErrMin= 7.29D-08
 ErrMax= 7.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-06-0.377D-05-0.119D-04-0.251D-04 0.674D-04 0.266D-03
 Coeff-Com: -0.693D-03-0.262D-02-0.394D-02 0.721D-02 0.162D-01-0.838D-02
 Coeff-Com: -0.428D-01-0.192D-01 0.119D+00 0.283D+00-0.266D+00-0.540D+00
 Coeff-Com:  0.375D+00 0.108D+01
 Coeff:      0.633D-06-0.377D-05-0.119D-04-0.251D-04 0.674D-04 0.266D-03
 Coeff:     -0.693D-03-0.262D-02-0.394D-02 0.721D-02 0.162D-01-0.838D-02
 Coeff:     -0.428D-01-0.192D-01 0.119D+00 0.283D+00-0.266D+00-0.540D+00
 Coeff:      0.375D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.70D-08 MaxDP=4.10D-06 DE=-1.66D-10 OVMax= 5.44D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.67D+00  1.77D+00
 E= -2905.10299582041     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10299582041     IErMin=20 ErrMin= 3.17D-08
 ErrMax= 3.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-13 BMatP= 3.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.680D-07-0.542D-05-0.105D-04-0.914D-05 0.932D-04 0.525D-04
 Coeff-Com: -0.242D-03-0.903D-03-0.173D-02 0.192D-02 0.487D-02-0.297D-02
 Coeff-Com: -0.128D-01-0.161D-01 0.661D-01 0.107D+00-0.134D+00-0.214D+00
 Coeff-Com:  0.606D-01 0.114D+01
 Coeff:      0.680D-07-0.542D-05-0.105D-04-0.914D-05 0.932D-04 0.525D-04
 Coeff:     -0.242D-03-0.903D-03-0.173D-02 0.192D-02 0.487D-02-0.297D-02
 Coeff:     -0.128D-01-0.161D-01 0.661D-01 0.107D+00-0.134D+00-0.214D+00
 Coeff:      0.606D-01 0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=3.02D-06 DE= 1.82D-12 OVMax= 1.53D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  1.00D+00  1.69D+00  2.05D+00  1.36D+00
 E= -2905.10299582032     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10299582041     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 7.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-06 0.492D-05-0.162D-04-0.594D-04 0.288D-03 0.715D-03
 Coeff-Com:  0.323D-03-0.295D-02-0.259D-02 0.399D-02 0.896D-02 0.803D-03
 Coeff-Com: -0.327D-01-0.523D-01 0.890D-01 0.101D+00-0.133D+00-0.264D+00
 Coeff-Com:  0.201D+00 0.108D+01
 Coeff:     -0.371D-06 0.492D-05-0.162D-04-0.594D-04 0.288D-03 0.715D-03
 Coeff:      0.323D-03-0.295D-02-0.259D-02 0.399D-02 0.896D-02 0.803D-03
 Coeff:     -0.327D-01-0.523D-01 0.890D-01 0.101D+00-0.133D+00-0.264D+00
 Coeff:      0.201D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.53D-09 MaxDP=2.05D-06 DE= 8.91D-11 OVMax= 5.02D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.53D-09    CP:  1.00D+00  1.70D+00  2.13D+00  1.58D+00  1.74D+00
 E= -2905.10299582031     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10299582041     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-14 BMatP= 2.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-05-0.141D-05-0.464D-04 0.997D-04 0.352D-03 0.395D-03
 Coeff-Com: -0.762D-03-0.143D-02 0.172D-03 0.426D-02 0.366D-02-0.839D-02
 Coeff-Com: -0.358D-01 0.847D-02 0.658D-01 0.712D-02-0.995D-01-0.245D+00
 Coeff-Com:  0.300D+00 0.100D+01
 Coeff:      0.319D-05-0.141D-05-0.464D-04 0.997D-04 0.352D-03 0.395D-03
 Coeff:     -0.762D-03-0.143D-02 0.172D-03 0.426D-02 0.366D-02-0.839D-02
 Coeff:     -0.358D-01 0.847D-02 0.658D-01 0.712D-02-0.995D-01-0.245D+00
 Coeff:      0.300D+00 0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.51D-09 MaxDP=1.11D-06 DE= 6.37D-12 OVMax= 2.50D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.32D-09    CP:  1.00D+00  1.69D+00  2.16D+00  1.67D+00  2.15D+00
                    CP:  1.36D+00
 E= -2905.10299582037     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10299582041     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-14 BMatP= 9.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-05 0.210D-05-0.815D-04-0.174D-03-0.598D-04 0.959D-03
 Coeff-Com:  0.667D-03-0.157D-02-0.215D-02 0.914D-03 0.972D-02 0.658D-02
 Coeff-Com: -0.303D-01-0.115D-01 0.498D-01 0.489D-01-0.147D+00-0.193D+00
 Coeff-Com:  0.285D+00 0.984D+00
 Coeff:      0.672D-05 0.210D-05-0.815D-04-0.174D-03-0.598D-04 0.959D-03
 Coeff:      0.667D-03-0.157D-02-0.215D-02 0.914D-03 0.972D-02 0.658D-02
 Coeff:     -0.303D-01-0.115D-01 0.498D-01 0.489D-01-0.147D+00-0.193D+00
 Coeff:      0.285D+00 0.984D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.35D-09 MaxDP=4.35D-07 DE=-6.00D-11 OVMax= 2.17D-07

 Error on total polarization charges =  0.01690
 SCF Done:  E(UBHandHLYP) =  -2905.10299582     A.U. after   27 cycles
            NFock= 27  Conv=0.14D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900793211420D+03 PE=-1.118810540640D+04 EE= 3.225309889598D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Aug  2 19:15:00 2021, MaxMem=  4294967296 cpu:     12795.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12713693D+03


 **** Warning!!: The largest beta MO coefficient is  0.12840942D+03

 Leave Link  801 at Mon Aug  2 19:15:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 19:15:04 2021, MaxMem=  4294967296 cpu:        58.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 19:15:04 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 19:29:41 2021, MaxMem=  4294967296 cpu:     13940.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+02 2.54D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 5.14D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.40D-01 1.16D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.91D-03 5.09D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.57D-05 5.10D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-07 5.04D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.52D-09 3.84D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.29D-11 3.29D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.13D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.01D-15 4.18D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D-15 2.47D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 7.29D-15 7.36D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.10D-15 3.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 20:56:42 2021, MaxMem=  4294967296 cpu:     83354.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38111-102.74941 -39.75507 -34.83547 -34.83038
 Alpha  occ. eigenvalues --  -34.79880 -19.77480 -19.75844 -19.73671 -19.71215
 Alpha  occ. eigenvalues --  -14.86020 -14.85604 -10.78205 -10.76282 -10.66958
 Alpha  occ. eigenvalues --  -10.66037 -10.61597 -10.60867 -10.58140 -10.57782
 Alpha  occ. eigenvalues --  -10.57486 -10.57123  -9.82606  -7.47675  -7.47354
 Alpha  occ. eigenvalues --   -7.47333  -4.78322  -3.23661  -3.22668  -3.16368
 Alpha  occ. eigenvalues --   -1.32488  -1.31117  -1.22695  -1.21223  -1.08917
 Alpha  occ. eigenvalues --   -1.08347  -0.94336  -0.93625  -0.86930  -0.86267
 Alpha  occ. eigenvalues --   -0.85208  -0.80445  -0.80103  -0.76095  -0.74751
 Alpha  occ. eigenvalues --   -0.70369  -0.69548  -0.68021  -0.65416  -0.65142
 Alpha  occ. eigenvalues --   -0.63724  -0.62176  -0.60585  -0.59494  -0.58699
 Alpha  occ. eigenvalues --   -0.58567  -0.57959  -0.56881  -0.56123  -0.55145
 Alpha  occ. eigenvalues --   -0.54689  -0.54207  -0.53576  -0.53031  -0.52543
 Alpha  occ. eigenvalues --   -0.52071  -0.50747  -0.49996  -0.48254  -0.47924
 Alpha  occ. eigenvalues --   -0.46370  -0.46085  -0.45189  -0.45092  -0.44092
 Alpha  occ. eigenvalues --   -0.43960  -0.43122  -0.41840  -0.41632  -0.41300
 Alpha  occ. eigenvalues --   -0.40843  -0.40506  -0.39787  -0.39029  -0.35232
 Alpha  occ. eigenvalues --   -0.34535  -0.34261
 Alpha virt. eigenvalues --   -0.00484   0.00360   0.01235   0.01475   0.01645
 Alpha virt. eigenvalues --    0.02473   0.02887   0.02989   0.03659   0.04319
 Alpha virt. eigenvalues --    0.04470   0.04594   0.04914   0.05344   0.06065
 Alpha virt. eigenvalues --    0.06272   0.06563   0.06703   0.07375   0.07794
 Alpha virt. eigenvalues --    0.08249   0.08665   0.08787   0.09318   0.09535
 Alpha virt. eigenvalues --    0.09790   0.10220   0.10547   0.10845   0.11445
 Alpha virt. eigenvalues --    0.11671   0.12013   0.12249   0.12438   0.12883
 Alpha virt. eigenvalues --    0.13133   0.13561   0.13877   0.14037   0.14300
 Alpha virt. eigenvalues --    0.14627   0.15011   0.15324   0.15563   0.15674
 Alpha virt. eigenvalues --    0.15879   0.16082   0.16283   0.16373   0.16504
 Alpha virt. eigenvalues --    0.16833   0.16997   0.17216   0.17832   0.18146
 Alpha virt. eigenvalues --    0.18419   0.18707   0.18962   0.19272   0.19597
 Alpha virt. eigenvalues --    0.20025   0.20141   0.20478   0.20729   0.21149
 Alpha virt. eigenvalues --    0.21509   0.21690   0.21926   0.22461   0.22695
 Alpha virt. eigenvalues --    0.23001   0.23201   0.23659   0.24190   0.24508
 Alpha virt. eigenvalues --    0.24682   0.25271   0.25312   0.25713   0.25872
 Alpha virt. eigenvalues --    0.26601   0.27112   0.27517   0.27764   0.27947
 Alpha virt. eigenvalues --    0.28121   0.28498   0.28867   0.29111   0.29621
 Alpha virt. eigenvalues --    0.29711   0.30279   0.30628   0.30852   0.31222
 Alpha virt. eigenvalues --    0.32106   0.32256   0.32544   0.33136   0.33630
 Alpha virt. eigenvalues --    0.34060   0.34607   0.34776   0.35065   0.35365
 Alpha virt. eigenvalues --    0.35447   0.35993   0.36625   0.36914   0.36964
 Alpha virt. eigenvalues --    0.37406   0.38101   0.38439   0.38876   0.38999
 Alpha virt. eigenvalues --    0.39525   0.40183   0.40695   0.41244   0.41600
 Alpha virt. eigenvalues --    0.42219   0.42927   0.43625   0.43940   0.44328
 Alpha virt. eigenvalues --    0.44621   0.46081   0.46353   0.46605   0.47147
 Alpha virt. eigenvalues --    0.47771   0.48780   0.49618   0.50600   0.50700
 Alpha virt. eigenvalues --    0.50955   0.52096   0.52360   0.53830   0.53894
 Alpha virt. eigenvalues --    0.54690   0.55299   0.55760   0.56008   0.56950
 Alpha virt. eigenvalues --    0.57986   0.58090   0.58826   0.60482   0.61118
 Alpha virt. eigenvalues --    0.61852   0.62220   0.62443   0.62887   0.64017
 Alpha virt. eigenvalues --    0.64115   0.65213   0.65924   0.66389   0.67982
 Alpha virt. eigenvalues --    0.68746   0.69613   0.70447   0.70952   0.71397
 Alpha virt. eigenvalues --    0.72794   0.73649   0.74103   0.74400   0.74912
 Alpha virt. eigenvalues --    0.75233   0.75744   0.75851   0.76301   0.76390
 Alpha virt. eigenvalues --    0.77456   0.78038   0.78439   0.79259   0.79692
 Alpha virt. eigenvalues --    0.80441   0.81106   0.81252   0.81598   0.82418
 Alpha virt. eigenvalues --    0.82997   0.83701   0.83804   0.84565   0.85614
 Alpha virt. eigenvalues --    0.86427   0.86903   0.87591   0.87989   0.88690
 Alpha virt. eigenvalues --    0.89733   0.91496   0.93359   0.93717   0.96138
 Alpha virt. eigenvalues --    0.97504   0.98615   1.00158   1.00576   1.02250
 Alpha virt. eigenvalues --    1.03226   1.05041   1.06199   1.06669   1.07776
 Alpha virt. eigenvalues --    1.08102   1.09049   1.10540   1.11033   1.12961
 Alpha virt. eigenvalues --    1.14148   1.15470   1.15942   1.17474   1.17563
 Alpha virt. eigenvalues --    1.19475   1.20302   1.21399   1.22098   1.23276
 Alpha virt. eigenvalues --    1.24172   1.26410   1.26954   1.28585   1.29926
 Alpha virt. eigenvalues --    1.30530   1.31418   1.32444   1.33314   1.34486
 Alpha virt. eigenvalues --    1.34868   1.36395   1.38906   1.40503   1.41417
 Alpha virt. eigenvalues --    1.43530   1.44871   1.47302   1.48187   1.49177
 Alpha virt. eigenvalues --    1.53066   1.54055   1.54267   1.54624   1.55187
 Alpha virt. eigenvalues --    1.55907   1.56834   1.58520   1.58678   1.59593
 Alpha virt. eigenvalues --    1.60803   1.61429   1.62563   1.62618   1.63651
 Alpha virt. eigenvalues --    1.64421   1.64933   1.65886   1.66200   1.67097
 Alpha virt. eigenvalues --    1.67253   1.68557   1.69176   1.69585   1.70160
 Alpha virt. eigenvalues --    1.71309   1.72714   1.73006   1.74167   1.74247
 Alpha virt. eigenvalues --    1.74822   1.75064   1.77046   1.77743   1.78551
 Alpha virt. eigenvalues --    1.79572   1.80823   1.81149   1.81683   1.82669
 Alpha virt. eigenvalues --    1.83469   1.85108   1.85426   1.86948   1.87318
 Alpha virt. eigenvalues --    1.88534   1.89401   1.90437   1.90942   1.91435
 Alpha virt. eigenvalues --    1.92893   1.93828   1.94612   1.95131   1.96518
 Alpha virt. eigenvalues --    1.98557   1.99176   2.00885   2.01207   2.02862
 Alpha virt. eigenvalues --    2.03776   2.04723   2.06639   2.07687   2.08106
 Alpha virt. eigenvalues --    2.10727   2.12224   2.12384   2.13322   2.14292
 Alpha virt. eigenvalues --    2.15454   2.16513   2.18019   2.19742   2.20145
 Alpha virt. eigenvalues --    2.21575   2.23460   2.23869   2.24999   2.26295
 Alpha virt. eigenvalues --    2.27037   2.28062   2.28628   2.29381   2.29910
 Alpha virt. eigenvalues --    2.33668   2.34403   2.35579   2.39347   2.41137
 Alpha virt. eigenvalues --    2.41971   2.43748   2.45824   2.47153   2.48599
 Alpha virt. eigenvalues --    2.49476   2.50803   2.52660   2.54137   2.55659
 Alpha virt. eigenvalues --    2.58980   2.59183   2.60128   2.61488   2.63238
 Alpha virt. eigenvalues --    2.63693   2.64454   2.64630   2.65008   2.65230
 Alpha virt. eigenvalues --    2.65688   2.66466   2.67074   2.67447   2.68546
 Alpha virt. eigenvalues --    2.70952   2.71770   2.72733   2.73502   2.74897
 Alpha virt. eigenvalues --    2.75444   2.76690   2.77005   2.77530   2.79960
 Alpha virt. eigenvalues --    2.81129   2.81288   2.83872   2.84300   2.84728
 Alpha virt. eigenvalues --    2.85496   2.86445   2.87301   2.88672   2.90626
 Alpha virt. eigenvalues --    2.91357   2.93300   2.94383   2.97407   2.97676
 Alpha virt. eigenvalues --    2.98676   2.99142   3.00761   3.02696   3.03171
 Alpha virt. eigenvalues --    3.06449   3.07552   3.07683   3.09010   3.10865
 Alpha virt. eigenvalues --    3.11887   3.12802   3.14079   3.14842   3.17031
 Alpha virt. eigenvalues --    3.18856   3.20060   3.22568   3.23925   3.27191
 Alpha virt. eigenvalues --    3.27990   3.30419   3.30718   3.33532   3.34175
 Alpha virt. eigenvalues --    3.35436   3.36577   3.39776   3.41158   3.43627
 Alpha virt. eigenvalues --    3.46312   3.47458   3.52125   3.59955   3.60727
 Alpha virt. eigenvalues --    3.71349   3.73702   3.75308   3.78570   3.82392
 Alpha virt. eigenvalues --    3.86490   3.94723   3.95113   3.95272   3.95420
 Alpha virt. eigenvalues --    3.98078   3.98721   3.99101   3.99375   4.00501
 Alpha virt. eigenvalues --    4.01240   4.02589   4.03367   4.04355   4.04666
 Alpha virt. eigenvalues --    4.07554   4.08767   4.09885   4.10456   4.14707
 Alpha virt. eigenvalues --    4.23247   4.23815   4.25401   4.26181   4.30657
 Alpha virt. eigenvalues --    4.40970   4.41504   4.46732   4.47502   4.50620
 Alpha virt. eigenvalues --    4.54348   4.89594   4.90958   4.98672   4.99267
 Alpha virt. eigenvalues --    5.18135   5.19568   5.25808   5.29400   5.46214
 Alpha virt. eigenvalues --    5.48779   5.60866   5.63572   5.84152   5.87583
 Alpha virt. eigenvalues --    6.11923   6.14034   7.62286   7.64368   7.69344
 Alpha virt. eigenvalues --    7.74396   7.77669  10.08311  10.13869  10.18323
 Alpha virt. eigenvalues --   10.33009  24.20322  24.21902  24.24663  24.27277
 Alpha virt. eigenvalues --   24.28842  24.30529  24.41631  24.42356  24.42864
 Alpha virt. eigenvalues --   24.43369  26.29282  26.49252  26.85529  32.96958
 Alpha virt. eigenvalues --   36.10768  36.11338  43.72731  43.76184  43.86859
 Alpha virt. eigenvalues --   50.49167  50.50726  50.60469  50.64583 185.50196
 Alpha virt. eigenvalues --  217.13317 982.29255
  Beta  occ. eigenvalues -- -325.38110-102.74875 -39.72562 -34.79811 -34.79721
  Beta  occ. eigenvalues --  -34.79112 -19.77474 -19.75845 -19.73485 -19.71220
  Beta  occ. eigenvalues --  -14.85821 -14.85349 -10.78209 -10.76279 -10.66960
  Beta  occ. eigenvalues --  -10.66044 -10.61595 -10.60859 -10.58140 -10.57782
  Beta  occ. eigenvalues --  -10.57484 -10.57120  -9.82540  -7.47452  -7.47314
  Beta  occ. eigenvalues --   -7.47295  -4.71798  -3.14338  -3.13204  -3.13043
  Beta  occ. eigenvalues --   -1.32370  -1.31120  -1.22442  -1.21227  -1.08605
  Beta  occ. eigenvalues --   -1.07967  -0.94271  -0.93537  -0.86474  -0.86159
  Beta  occ. eigenvalues --   -0.85168  -0.80441  -0.80098  -0.75936  -0.74686
  Beta  occ. eigenvalues --   -0.70285  -0.69431  -0.66372  -0.65213  -0.65013
  Beta  occ. eigenvalues --   -0.63606  -0.60404  -0.59369  -0.58756  -0.58367
  Beta  occ. eigenvalues --   -0.57698  -0.56641  -0.54932  -0.54318  -0.53478
  Beta  occ. eigenvalues --   -0.52929  -0.52406  -0.51580  -0.51533  -0.51195
  Beta  occ. eigenvalues --   -0.50388  -0.49709  -0.48068  -0.47760  -0.46393
  Beta  occ. eigenvalues --   -0.45966  -0.45075  -0.44866  -0.44674  -0.43728
  Beta  occ. eigenvalues --   -0.43524  -0.42129  -0.41626  -0.41226  -0.40903
  Beta  occ. eigenvalues --   -0.40394  -0.39884  -0.38787  -0.37726  -0.34325
  Beta  occ. eigenvalues --   -0.34214
  Beta virt. eigenvalues --   -0.03835  -0.00458   0.00383   0.01244   0.01483
  Beta virt. eigenvalues --    0.01654   0.02492   0.02893   0.02999   0.03667
  Beta virt. eigenvalues --    0.04326   0.04510   0.04604   0.04923   0.05350
  Beta virt. eigenvalues --    0.06102   0.06311   0.06567   0.06708   0.07382
  Beta virt. eigenvalues --    0.07817   0.08262   0.08675   0.08813   0.09330
  Beta virt. eigenvalues --    0.09544   0.09813   0.10236   0.10557   0.10873
  Beta virt. eigenvalues --    0.11520   0.11692   0.12026   0.12260   0.12449
  Beta virt. eigenvalues --    0.12890   0.13145   0.13571   0.13900   0.14048
  Beta virt. eigenvalues --    0.14313   0.14632   0.15094   0.15333   0.15570
  Beta virt. eigenvalues --    0.15687   0.15911   0.16091   0.16291   0.16420
  Beta virt. eigenvalues --    0.16517   0.16867   0.17081   0.17230   0.17848
  Beta virt. eigenvalues --    0.18163   0.18429   0.18725   0.18987   0.19329
  Beta virt. eigenvalues --    0.19645   0.20045   0.20160   0.20491   0.20738
  Beta virt. eigenvalues --    0.21195   0.21519   0.21707   0.21956   0.22503
  Beta virt. eigenvalues --    0.22741   0.23050   0.23238   0.23683   0.24208
  Beta virt. eigenvalues --    0.24529   0.24718   0.25307   0.25366   0.25740
  Beta virt. eigenvalues --    0.25898   0.26623   0.27146   0.27544   0.27788
  Beta virt. eigenvalues --    0.27983   0.28153   0.28511   0.28892   0.29143
  Beta virt. eigenvalues --    0.29661   0.29735   0.30321   0.30654   0.30883
  Beta virt. eigenvalues --    0.31250   0.32132   0.32279   0.32634   0.33245
  Beta virt. eigenvalues --    0.33650   0.34121   0.34669   0.34794   0.35136
  Beta virt. eigenvalues --    0.35388   0.35480   0.36039   0.36664   0.36925
  Beta virt. eigenvalues --    0.37126   0.37444   0.38180   0.38467   0.38903
  Beta virt. eigenvalues --    0.39033   0.39569   0.40245   0.40727   0.41289
  Beta virt. eigenvalues --    0.41636   0.42239   0.42963   0.43664   0.43988
  Beta virt. eigenvalues --    0.44378   0.44676   0.46102   0.46372   0.46781
  Beta virt. eigenvalues --    0.47172   0.47790   0.48825   0.49643   0.50630
  Beta virt. eigenvalues --    0.50785   0.50989   0.52140   0.52454   0.53931
  Beta virt. eigenvalues --    0.54037   0.54747   0.55382   0.55825   0.56093
  Beta virt. eigenvalues --    0.57007   0.58058   0.58175   0.58915   0.60531
  Beta virt. eigenvalues --    0.61136   0.61879   0.62279   0.62472   0.62925
  Beta virt. eigenvalues --    0.64080   0.64145   0.65262   0.65946   0.66428
  Beta virt. eigenvalues --    0.68030   0.68813   0.69659   0.70461   0.70975
  Beta virt. eigenvalues --    0.71452   0.72871   0.73697   0.74165   0.74437
  Beta virt. eigenvalues --    0.74985   0.75253   0.75763   0.75891   0.76323
  Beta virt. eigenvalues --    0.76422   0.77514   0.78066   0.78463   0.79289
  Beta virt. eigenvalues --    0.79732   0.80497   0.81129   0.81294   0.81608
  Beta virt. eigenvalues --    0.82483   0.83014   0.83761   0.83810   0.84593
  Beta virt. eigenvalues --    0.85698   0.86478   0.87200   0.87659   0.88086
  Beta virt. eigenvalues --    0.88784   0.89844   0.91533   0.93427   0.93799
  Beta virt. eigenvalues --    0.96492   0.97664   0.98786   1.00245   1.00670
  Beta virt. eigenvalues --    1.02366   1.03310   1.05215   1.06295   1.06821
  Beta virt. eigenvalues --    1.07928   1.08176   1.09155   1.10722   1.11208
  Beta virt. eigenvalues --    1.13316   1.14221   1.15564   1.16025   1.17525
  Beta virt. eigenvalues --    1.17632   1.19532   1.20366   1.21447   1.22128
  Beta virt. eigenvalues --    1.23448   1.24243   1.26459   1.27017   1.28643
  Beta virt. eigenvalues --    1.29968   1.30560   1.31489   1.32497   1.33331
  Beta virt. eigenvalues --    1.34539   1.34935   1.36432   1.38949   1.40589
  Beta virt. eigenvalues --    1.41560   1.43622   1.44964   1.47510   1.48283
  Beta virt. eigenvalues --    1.49228   1.53109   1.54142   1.54310   1.54710
  Beta virt. eigenvalues --    1.55226   1.55933   1.56873   1.58547   1.58752
  Beta virt. eigenvalues --    1.59632   1.60838   1.61461   1.62614   1.62706
  Beta virt. eigenvalues --    1.63956   1.64540   1.65214   1.65925   1.66564
  Beta virt. eigenvalues --    1.67162   1.67327   1.68566   1.69224   1.69740
  Beta virt. eigenvalues --    1.70326   1.71375   1.72771   1.73118   1.74218
  Beta virt. eigenvalues --    1.74461   1.74872   1.75176   1.77076   1.77884
  Beta virt. eigenvalues --    1.78609   1.79637   1.80865   1.81196   1.81724
  Beta virt. eigenvalues --    1.82753   1.83604   1.85166   1.85544   1.86988
  Beta virt. eigenvalues --    1.87337   1.88848   1.89479   1.90609   1.91059
  Beta virt. eigenvalues --    1.91510   1.92931   1.93876   1.94809   1.95285
  Beta virt. eigenvalues --    1.96957   1.98740   1.99323   2.01102   2.01312
  Beta virt. eigenvalues --    2.02994   2.03941   2.04825   2.06751   2.07776
  Beta virt. eigenvalues --    2.08238   2.10782   2.12291   2.12567   2.13491
  Beta virt. eigenvalues --    2.14416   2.15543   2.16688   2.18155   2.19959
  Beta virt. eigenvalues --    2.20674   2.21761   2.23618   2.23957   2.25068
  Beta virt. eigenvalues --    2.26612   2.27320   2.28386   2.28836   2.29453
  Beta virt. eigenvalues --    2.30260   2.34091   2.35381   2.35909   2.39639
  Beta virt. eigenvalues --    2.41475   2.42748   2.43877   2.46005   2.47252
  Beta virt. eigenvalues --    2.48801   2.49540   2.51191   2.52789   2.54573
  Beta virt. eigenvalues --    2.55793   2.59072   2.59228   2.60209   2.61619
  Beta virt. eigenvalues --    2.63313   2.63742   2.64514   2.64736   2.65048
  Beta virt. eigenvalues --    2.65313   2.65841   2.66513   2.67120   2.67487
  Beta virt. eigenvalues --    2.68592   2.71078   2.72128   2.72814   2.73631
  Beta virt. eigenvalues --    2.74962   2.75472   2.76714   2.77087   2.77595
  Beta virt. eigenvalues --    2.80024   2.81183   2.81353   2.83916   2.84337
  Beta virt. eigenvalues --    2.84752   2.85516   2.86497   2.87322   2.88727
  Beta virt. eigenvalues --    2.90656   2.91429   2.93359   2.94413   2.97503
  Beta virt. eigenvalues --    2.97736   2.98701   2.99310   3.00803   3.02747
  Beta virt. eigenvalues --    3.03235   3.06626   3.07684   3.07884   3.09311
  Beta virt. eigenvalues --    3.10917   3.11947   3.12834   3.14114   3.14881
  Beta virt. eigenvalues --    3.17055   3.18893   3.20117   3.22603   3.24090
  Beta virt. eigenvalues --    3.27296   3.28055   3.30501   3.30809   3.33588
  Beta virt. eigenvalues --    3.34190   3.35516   3.36646   3.39860   3.41246
  Beta virt. eigenvalues --    3.43658   3.46424   3.47577   3.52133   3.59985
  Beta virt. eigenvalues --    3.60752   3.71439   3.73871   3.75447   3.78601
  Beta virt. eigenvalues --    3.82527   3.86522   3.94743   3.95122   3.95277
  Beta virt. eigenvalues --    3.95429   3.98146   3.98735   3.99197   3.99410
  Beta virt. eigenvalues --    4.00621   4.01509   4.02729   4.04417   4.05585
  Beta virt. eigenvalues --    4.07709   4.09092   4.09675   4.10035   4.14474
  Beta virt. eigenvalues --    4.19561   4.23769   4.23933   4.25458   4.26781
  Beta virt. eigenvalues --    4.32431   4.41412   4.41750   4.46769   4.47538
  Beta virt. eigenvalues --    4.50846   4.54579   4.89743   4.91073   4.98796
  Beta virt. eigenvalues --    4.99378   5.18135   5.19568   5.25934   5.29410
  Beta virt. eigenvalues --    5.46476   5.48860   5.60918   5.63574   5.84220
  Beta virt. eigenvalues --    5.87592   6.12053   6.14065   7.64242   7.66048
  Beta virt. eigenvalues --    7.70981   7.76614   7.88388  10.08447  10.16462
  Beta virt. eigenvalues --   10.21479  10.36204  24.20321  24.21900  24.24661
  Beta virt. eigenvalues --   24.27278  24.28843  24.30533  24.41632  24.42357
  Beta virt. eigenvalues --   24.42864  24.43370  26.29315  26.49286  26.85682
  Beta virt. eigenvalues --   32.99812  36.10945  36.11547  43.74740  43.78607
  Beta virt. eigenvalues --   43.89345  50.49203  50.50726  50.60590  50.64579
  Beta virt. eigenvalues --  185.51204 217.13366 982.29442
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   16.265150  -3.193032   0.566730  -0.089454  -0.007899   0.004951
     2  C   -3.193032   8.686325  -0.456970  -0.026766  -0.050713   0.063625
     3  C    0.566730  -0.456970   6.056505   0.367162   0.409793   0.372793
     4  H   -0.089454  -0.026766   0.367162   0.614532  -0.025021  -0.050399
     5  H   -0.007899  -0.050713   0.409793  -0.025021   0.504902  -0.020709
     6  H    0.004951   0.063625   0.372793  -0.050399  -0.020709   0.514050
     7  C   -0.111580  -0.241999  -0.316244   0.027771   0.001853  -0.002992
     8  H   -0.005658  -0.010146   0.002110  -0.003664   0.000053  -0.002275
     9  H   -0.092711   0.095510  -0.021483  -0.005181   0.004881   0.006070
    10  H    0.059484  -0.081311  -0.006406   0.002842  -0.002366   0.003785
    11  C   -5.242404   0.083768  -0.283776   0.065213   0.000975  -0.063654
    12  O    0.052224   0.032711  -0.009909  -0.003807  -0.001197   0.005440
    13  N   -1.746538  -0.062625  -0.065711   0.018274   0.004056  -0.019937
    14  H   -0.145319   0.095123   0.002056  -0.010691  -0.001889  -0.000906
    15  H   -0.118255   0.017802  -0.000611   0.007718   0.000142  -0.000890
    16  Cu   0.848461   0.158882   0.085328   0.011007  -0.004762   0.004104
    17  H   -0.003189   0.000731  -0.000089   0.000293  -0.000044   0.000004
    18  H   -0.000335   0.000088   0.000003   0.000016   0.000005  -0.000007
    19  H    0.000020   0.000006   0.000003  -0.000005   0.000000  -0.000001
    20  C   -0.003480  -0.000012   0.000301  -0.000682   0.000003  -0.000034
    21  C   -0.028615   0.016597  -0.000275  -0.006356   0.000305   0.000067
    22  H   -0.004794   0.000230  -0.000195   0.000147  -0.000002  -0.000009
    23  C    0.001320   0.000364  -0.000437  -0.000644   0.000025   0.000031
    24  H    0.013634  -0.003882   0.000328   0.000014  -0.000019   0.000058
    25  O   -0.003425   0.000140  -0.000061  -0.000019   0.000001  -0.000004
    26  C   -0.009626  -0.073664   0.000431   0.021077  -0.000399  -0.001379
    27  H    0.000030   0.000002   0.000001  -0.000028   0.000000   0.000002
    28  N   -0.051825   0.032962  -0.001550  -0.020146   0.002369   0.000918
    29  C    0.025823   0.019830   0.007167  -0.001459   0.000077  -0.000019
    30  O   -0.059434   0.002214  -0.000674  -0.000503   0.000030  -0.000133
    31  H    0.000583  -0.000006   0.000018   0.000037   0.000000  -0.000002
    32  H   -0.001113   0.000540   0.000017  -0.000098   0.000014  -0.000010
    33  Cl  -0.382500  -0.058121  -0.004925   0.003761  -0.000632  -0.000246
    34  H   -0.071478   0.564952  -0.070617  -0.014633  -0.002636   0.010168
    35  H    0.403701  -0.029733   0.011039   0.003123  -0.004129   0.001527
    36  O    0.069171  -0.031195  -0.028461   0.001499  -0.000329   0.005074
    37  H   -0.125969   0.011848   0.005887   0.001496   0.000715  -0.004646
    38  H    0.002680  -0.006898  -0.000411   0.002417  -0.000183   0.000018
    39  H    0.056788  -0.010145  -0.001092   0.002363   0.000042   0.000385
    40  H    0.016797  -0.000811  -0.000283  -0.010377  -0.000071   0.001650
               7          8          9         10         11         12
     1  C   -0.111580  -0.005658  -0.092711   0.059484  -5.242404   0.052224
     2  C   -0.241999  -0.010146   0.095510  -0.081311   0.083768   0.032711
     3  C   -0.316244   0.002110  -0.021483  -0.006406  -0.283776  -0.009909
     4  H    0.027771  -0.003664  -0.005181   0.002842   0.065213  -0.003807
     5  H    0.001853   0.000053   0.004881  -0.002366   0.000975  -0.001197
     6  H   -0.002992  -0.002275   0.006070   0.003785  -0.063654   0.005440
     7  C    6.053148   0.393236   0.380962   0.409410   0.302831  -0.005204
     8  H    0.393236   0.561244  -0.047091  -0.014212   0.007230   0.000795
     9  H    0.380962  -0.047091   0.532460  -0.036892   0.005264   0.000895
    10  H    0.409410  -0.014212  -0.036892   0.533740  -0.014598   0.000357
    11  C    0.302831   0.007230   0.005264  -0.014598   9.743467   0.293549
    12  O   -0.005204   0.000795   0.000895   0.000357   0.293549   7.975697
    13  N    0.078623  -0.007683   0.010819  -0.010796   1.102541  -0.025979
    14  H   -0.041836   0.000865   0.001609   0.001034   0.032335  -0.005548
    15  H    0.017625  -0.001283   0.001359  -0.000237   0.056531   0.005037
    16  Cu  -0.065948   0.002555  -0.009296   0.001199  -1.164349   0.082652
    17  H   -0.000083   0.000007  -0.000009   0.000005  -0.000051  -0.001213
    18  H    0.000003   0.000000   0.000000   0.000000   0.000172   0.000033
    19  H   -0.000001   0.000000   0.000001   0.000000   0.000053  -0.000053
    20  C   -0.000114  -0.000004   0.000004   0.000000   0.000854   0.000400
    21  C    0.000252   0.000180  -0.000079  -0.000024  -0.037717  -0.016070
    22  H    0.000002  -0.000004  -0.000001  -0.000001   0.002637  -0.000086
    23  C    0.000299   0.000010   0.000009   0.000011   0.008858   0.006112
    24  H   -0.000167  -0.000015   0.000010   0.000008  -0.001329   0.001023
    25  O    0.000007  -0.000001   0.000001   0.000000   0.004320   0.000485
    26  C   -0.001935  -0.000879   0.000507  -0.000020   0.200346   0.053146
    27  H   -0.000001   0.000000   0.000000   0.000000  -0.000118   0.000016
    28  N   -0.000966  -0.000418   0.000446  -0.000049   0.002122  -0.004576
    29  C   -0.001488   0.000045  -0.000239   0.000119  -0.072914  -0.014535
    30  O   -0.000382  -0.000153   0.000115  -0.000014   0.027652  -0.012314
    31  H    0.000013   0.000002  -0.000004   0.000001  -0.000274   0.000079
    32  H    0.000009   0.000003   0.000000   0.000001  -0.000033  -0.000011
    33  Cl   0.007168  -0.001180   0.001792  -0.000511   0.352118  -0.037420
    34  H   -0.059066  -0.011784   0.010175  -0.013064  -0.064885   0.000069
    35  H   -0.104369  -0.014691   0.001997   0.000546  -0.053454  -0.015475
    36  O    0.059816   0.003398  -0.015732   0.002161   0.204727  -0.115710
    37  H   -0.010054   0.000308  -0.000571  -0.000635   0.112804  -0.003332
    38  H   -0.000141  -0.000058   0.000014  -0.000004   0.013800   0.002738
    39  H    0.003164  -0.000019  -0.000185  -0.000128  -0.031442  -0.000425
    40  H    0.000889   0.000029   0.000418  -0.000196  -0.010626   0.008299
              13         14         15         16         17         18
     1  C   -1.746538  -0.145319  -0.118255   0.848461  -0.003189  -0.000335
     2  C   -0.062625   0.095123   0.017802   0.158882   0.000731   0.000088
     3  C   -0.065711   0.002056  -0.000611   0.085328  -0.000089   0.000003
     4  H    0.018274  -0.010691   0.007718   0.011007   0.000293   0.000016
     5  H    0.004056  -0.001889   0.000142  -0.004762  -0.000044   0.000005
     6  H   -0.019937  -0.000906  -0.000890   0.004104   0.000004  -0.000007
     7  C    0.078623  -0.041836   0.017625  -0.065948  -0.000083   0.000003
     8  H   -0.007683   0.000865  -0.001283   0.002555   0.000007   0.000000
     9  H    0.010819   0.001609   0.001359  -0.009296  -0.000009   0.000000
    10  H   -0.010796   0.001034  -0.000237   0.001199   0.000005   0.000000
    11  C    1.102541   0.032335   0.056531  -1.164349  -0.000051   0.000172
    12  O   -0.025979  -0.005548   0.005037   0.082652  -0.001213   0.000033
    13  N    7.373442   0.386676   0.332670  -0.651377  -0.003621   0.000297
    14  H    0.386676   0.429256  -0.027312  -0.014469   0.002594  -0.000147
    15  H    0.332670  -0.027312   0.376882  -0.002259   0.000238   0.000062
    16  Cu  -0.651377  -0.014469  -0.002259  31.202259   0.065748  -0.005784
    17  H   -0.003621   0.002594   0.000238   0.065748   0.536481  -0.013358
    18  H    0.000297  -0.000147   0.000062  -0.005784  -0.013358   0.549759
    19  H   -0.000274   0.000072  -0.000042   0.000107   0.012011  -0.045616
    20  C    0.000561   0.006574  -0.001046  -0.079433  -0.043299   0.383000
    21  C   -0.059572   0.006077  -0.001475   0.984437   0.666014  -0.007767
    22  H    0.003460   0.000140   0.000202   0.022270   0.016081  -0.002833
    23  C    0.011939  -0.003975   0.000885  -0.250909  -0.136657   0.008754
    24  H    0.000012   0.002066  -0.000475  -0.050391  -0.012099  -0.002719
    25  O   -0.000097   0.000301  -0.000225  -0.015776   0.001917  -0.001475
    26  C    0.344924  -0.011177   0.005600  -2.323283  -0.231427  -0.027603
    27  H    0.000129  -0.000048  -0.000010  -0.001912  -0.017119  -0.016620
    28  N   -0.011482   0.014782  -0.015059  -0.155557  -0.018115  -0.002497
    29  C   -0.144845   0.000552  -0.005798   0.399908  -0.007216   0.020180
    30  O    0.043628   0.003400   0.001097   0.070688  -0.000725  -0.000705
    31  H   -0.001123  -0.000157  -0.000016   0.010067  -0.000130   0.001522
    32  H   -0.001188   0.000086   0.000162  -0.000109  -0.001895  -0.000159
    33  Cl   0.025522   0.000637   0.071834   0.010362   0.002035  -0.000245
    34  H   -0.056889  -0.002755  -0.004949   0.029759  -0.000082  -0.000006
    35  H   -0.004126   0.009741  -0.009242   0.012029   0.000064  -0.000027
    36  O   -0.020006  -0.007679  -0.000110  -0.004690  -0.000044   0.000007
    37  H    0.010345   0.000136   0.000585  -0.004281  -0.000007   0.000009
    38  H    0.005690  -0.002378   0.000110  -0.058617  -0.017257   0.003037
    39  H   -0.016579  -0.029775  -0.004752   0.075350  -0.013871   0.001714
    40  H    0.010743   0.003406   0.001996  -0.061430  -0.002856  -0.000482
              19         20         21         22         23         24
     1  C    0.000020  -0.003480  -0.028615  -0.004794   0.001320   0.013634
     2  C    0.000006  -0.000012   0.016597   0.000230   0.000364  -0.003882
     3  C    0.000003   0.000301  -0.000275  -0.000195  -0.000437   0.000328
     4  H   -0.000005  -0.000682  -0.006356   0.000147  -0.000644   0.000014
     5  H    0.000000   0.000003   0.000305  -0.000002   0.000025  -0.000019
     6  H   -0.000001  -0.000034   0.000067  -0.000009   0.000031   0.000058
     7  C   -0.000001  -0.000114   0.000252   0.000002   0.000299  -0.000167
     8  H    0.000000  -0.000004   0.000180  -0.000004   0.000010  -0.000015
     9  H    0.000001   0.000004  -0.000079  -0.000001   0.000009   0.000010
    10  H    0.000000   0.000000  -0.000024  -0.000001   0.000011   0.000008
    11  C    0.000053   0.000854  -0.037717   0.002637   0.008858  -0.001329
    12  O   -0.000053   0.000400  -0.016070  -0.000086   0.006112   0.001023
    13  N   -0.000274   0.000561  -0.059572   0.003460   0.011939   0.000012
    14  H    0.000072   0.006574   0.006077   0.000140  -0.003975   0.002066
    15  H   -0.000042  -0.001046  -0.001475   0.000202   0.000885  -0.000475
    16  Cu   0.000107  -0.079433   0.984437   0.022270  -0.250909  -0.050391
    17  H    0.012011  -0.043299   0.666014   0.016081  -0.136657  -0.012099
    18  H   -0.045616   0.383000  -0.007767  -0.002833   0.008754  -0.002719
    19  H    0.541155   0.370800   0.049424   0.007143  -0.023580  -0.004366
    20  C    0.370800   6.106140  -0.304375  -0.030254  -0.260616   0.032449
    21  C    0.049424  -0.304375  11.566793   0.060937  -1.281840  -0.093139
    22  H    0.007143  -0.030254   0.060937   0.545816   0.326110  -0.047838
    23  C   -0.023580  -0.260616  -1.281840   0.326110   6.511984   0.382860
    24  H   -0.004366   0.032449  -0.093139  -0.047838   0.382860   0.579893
    25  O   -0.024154   0.064750   0.077945   0.002630  -0.063380  -0.003772
    26  C    0.018455  -0.156334  -8.665388   0.095426   1.185192   0.059711
    27  H   -0.039668   0.412533  -0.097702   0.002746   0.010297   0.001064
    28  N    0.000017   0.123551   1.115732  -0.049423   0.007895   0.024936
    29  C   -0.044662   0.246228   1.812814  -0.106034  -0.337948   0.009328
    30  O    0.002625   0.004217  -0.005646   0.001978  -0.011686   0.003993
    31  H   -0.001786  -0.013062   0.038343  -0.001154  -0.004933  -0.000024
    32  H    0.004024   0.004731  -0.004994  -0.033957   0.415389  -0.024185
    33  Cl   0.000545  -0.003389   0.036887  -0.004829  -0.003390  -0.000629
    34  H    0.000004  -0.000019  -0.000125  -0.000058   0.000149   0.000045
    35  H    0.000016   0.000397  -0.003868   0.000178  -0.001908   0.000558
    36  O   -0.000004  -0.000003   0.000178   0.000005   0.000063  -0.000040
    37  H   -0.000009  -0.000045  -0.000081   0.000026   0.000072  -0.000009
    38  H    0.001532  -0.053249  -0.325348   0.003652   0.038937   0.003977
    39  H    0.000615  -0.054061   0.016412   0.002692   0.012778  -0.016060
    40  H   -0.000668   0.004351   0.018190  -0.002837   0.036281   0.004947
              25         26         27         28         29         30
     1  C   -0.003425  -0.009626   0.000030  -0.051825   0.025823  -0.059434
     2  C    0.000140  -0.073664   0.000002   0.032962   0.019830   0.002214
     3  C   -0.000061   0.000431   0.000001  -0.001550   0.007167  -0.000674
     4  H   -0.000019   0.021077  -0.000028  -0.020146  -0.001459  -0.000503
     5  H    0.000001  -0.000399   0.000000   0.002369   0.000077   0.000030
     6  H   -0.000004  -0.001379   0.000002   0.000918  -0.000019  -0.000133
     7  C    0.000007  -0.001935  -0.000001  -0.000966  -0.001488  -0.000382
     8  H   -0.000001  -0.000879   0.000000  -0.000418   0.000045  -0.000153
     9  H    0.000001   0.000507   0.000000   0.000446  -0.000239   0.000115
    10  H    0.000000  -0.000020   0.000000  -0.000049   0.000119  -0.000014
    11  C    0.004320   0.200346  -0.000118   0.002122  -0.072914   0.027652
    12  O    0.000485   0.053146   0.000016  -0.004576  -0.014535  -0.012314
    13  N   -0.000097   0.344924   0.000129  -0.011482  -0.144845   0.043628
    14  H    0.000301  -0.011177  -0.000048   0.014782   0.000552   0.003400
    15  H   -0.000225   0.005600  -0.000010  -0.015059  -0.005798   0.001097
    16  Cu  -0.015776  -2.323283  -0.001912  -0.155557   0.399908   0.070688
    17  H    0.001917  -0.231427  -0.017119  -0.018115  -0.007216  -0.000725
    18  H   -0.001475  -0.027603  -0.016620  -0.002497   0.020180  -0.000705
    19  H   -0.024154   0.018455  -0.039668   0.000017  -0.044662   0.002625
    20  C    0.064750  -0.156334   0.412533   0.123551   0.246228   0.004217
    21  C    0.077945  -8.665388  -0.097702   1.115732   1.812814  -0.005646
    22  H    0.002630   0.095426   0.002746  -0.049423  -0.106034   0.001978
    23  C   -0.063380   1.185192   0.010297   0.007895  -0.337948  -0.011686
    24  H   -0.003772   0.059711   0.001064   0.024936   0.009328   0.003993
    25  O    7.744848  -0.155009   0.003293   0.011611   0.379664  -0.101409
    26  C   -0.155009  24.172393   0.047319  -2.686285  -5.704060   0.194815
    27  H    0.003293   0.047319   0.531416  -0.002276  -0.000776   0.000353
    28  N    0.011611  -2.686285  -0.002276   7.430621   0.579143  -0.064545
    29  C    0.379664  -5.704060  -0.000776   0.579143   8.411312   0.252504
    30  O   -0.101409   0.194815   0.000353  -0.064545   0.252504   7.845981
    31  H    0.251929  -0.103941  -0.000788  -0.000995   0.077965  -0.010813
    32  H    0.001733  -0.121951  -0.002916   0.037527   0.032499  -0.000355
    33  Cl  -0.000694  -0.187012  -0.000149  -0.071621   0.051771  -0.077123
    34  H    0.000009  -0.004082   0.000000   0.001287   0.002042  -0.000119
    35  H   -0.000108   0.020641   0.000015   0.001125  -0.002889   0.004700
    36  O    0.000003   0.001890   0.000001   0.002593  -0.000860  -0.000215
    37  H    0.000034   0.000936   0.000000   0.000420  -0.000057   0.000101
    38  H   -0.019897   1.039202   0.003355  -0.187435  -0.199288  -0.005965
    39  H   -0.002687   0.074825   0.001678   0.286161  -0.036577  -0.003979
    40  H    0.000624  -0.084861   0.000271   0.422485  -0.058363   0.001586
              31         32         33         34         35         36
     1  C    0.000583  -0.001113  -0.382500  -0.071478   0.403701   0.069171
     2  C   -0.000006   0.000540  -0.058121   0.564952  -0.029733  -0.031195
     3  C    0.000018   0.000017  -0.004925  -0.070617   0.011039  -0.028461
     4  H    0.000037  -0.000098   0.003761  -0.014633   0.003123   0.001499
     5  H    0.000000   0.000014  -0.000632  -0.002636  -0.004129  -0.000329
     6  H   -0.000002  -0.000010  -0.000246   0.010168   0.001527   0.005074
     7  C    0.000013   0.000009   0.007168  -0.059066  -0.104369   0.059816
     8  H    0.000002   0.000003  -0.001180  -0.011784  -0.014691   0.003398
     9  H   -0.000004   0.000000   0.001792   0.010175   0.001997  -0.015732
    10  H    0.000001   0.000001  -0.000511  -0.013064   0.000546   0.002161
    11  C   -0.000274  -0.000033   0.352118  -0.064885  -0.053454   0.204727
    12  O    0.000079  -0.000011  -0.037420   0.000069  -0.015475  -0.115710
    13  N   -0.001123  -0.001188   0.025522  -0.056889  -0.004126  -0.020006
    14  H   -0.000157   0.000086   0.000637  -0.002755   0.009741  -0.007679
    15  H   -0.000016   0.000162   0.071834  -0.004949  -0.009242  -0.000110
    16  Cu   0.010067  -0.000109   0.010362   0.029759   0.012029  -0.004690
    17  H   -0.000130  -0.001895   0.002035  -0.000082   0.000064  -0.000044
    18  H    0.001522  -0.000159  -0.000245  -0.000006  -0.000027   0.000007
    19  H   -0.001786   0.004024   0.000545   0.000004   0.000016  -0.000004
    20  C   -0.013062   0.004731  -0.003389  -0.000019   0.000397  -0.000003
    21  C    0.038343  -0.004994   0.036887  -0.000125  -0.003868   0.000178
    22  H   -0.001154  -0.033957  -0.004829  -0.000058   0.000178   0.000005
    23  C   -0.004933   0.415389  -0.003390   0.000149  -0.001908   0.000063
    24  H   -0.000024  -0.024185  -0.000629   0.000045   0.000558  -0.000040
    25  O    0.251929   0.001733  -0.000694   0.000009  -0.000108   0.000003
    26  C   -0.103941  -0.121951  -0.187012  -0.004082   0.020641   0.001890
    27  H   -0.000788  -0.002916  -0.000149   0.000000   0.000015   0.000001
    28  N   -0.000995   0.037527  -0.071621   0.001287   0.001125   0.002593
    29  C    0.077965   0.032499   0.051771   0.002042  -0.002889  -0.000860
    30  O   -0.010813  -0.000355  -0.077123  -0.000119   0.004700  -0.000215
    31  H    0.384471   0.000485   0.001066   0.000009  -0.000194  -0.000002
    32  H    0.000485   0.503011   0.000477  -0.000009  -0.000189   0.000003
    33  Cl   0.001066   0.000477  18.005829  -0.005788   0.031060  -0.006380
    34  H    0.000009  -0.000009  -0.005788   0.544466   0.001192   0.001362
    35  H   -0.000194  -0.000189   0.031060   0.001192   0.491582  -0.024555
    36  O   -0.000002   0.000003  -0.006380   0.001362  -0.024555   7.840094
    37  H    0.000027   0.000004   0.000895  -0.001831   0.004630   0.233309
    38  H    0.004768  -0.007348   0.001469   0.000004   0.001567  -0.000710
    39  H    0.000300  -0.003702  -0.011697   0.001210   0.000539   0.001131
    40  H   -0.002579   0.001119   0.000703   0.001508  -0.004184   0.000819
              37         38         39         40
     1  C   -0.125969   0.002680   0.056788   0.016797
     2  C    0.011848  -0.006898  -0.010145  -0.000811
     3  C    0.005887  -0.000411  -0.001092  -0.000283
     4  H    0.001496   0.002417   0.002363  -0.010377
     5  H    0.000715  -0.000183   0.000042  -0.000071
     6  H   -0.004646   0.000018   0.000385   0.001650
     7  C   -0.010054  -0.000141   0.003164   0.000889
     8  H    0.000308  -0.000058  -0.000019   0.000029
     9  H   -0.000571   0.000014  -0.000185   0.000418
    10  H   -0.000635  -0.000004  -0.000128  -0.000196
    11  C    0.112804   0.013800  -0.031442  -0.010626
    12  O   -0.003332   0.002738  -0.000425   0.008299
    13  N    0.010345   0.005690  -0.016579   0.010743
    14  H    0.000136  -0.002378  -0.029775   0.003406
    15  H    0.000585   0.000110  -0.004752   0.001996
    16  Cu  -0.004281  -0.058617   0.075350  -0.061430
    17  H   -0.000007  -0.017257  -0.013871  -0.002856
    18  H    0.000009   0.003037   0.001714  -0.000482
    19  H   -0.000009   0.001532   0.000615  -0.000668
    20  C   -0.000045  -0.053249  -0.054061   0.004351
    21  C   -0.000081  -0.325348   0.016412   0.018190
    22  H    0.000026   0.003652   0.002692  -0.002837
    23  C    0.000072   0.038937   0.012778   0.036281
    24  H   -0.000009   0.003977  -0.016060   0.004947
    25  O    0.000034  -0.019897  -0.002687   0.000624
    26  C    0.000936   1.039202   0.074825  -0.084861
    27  H    0.000000   0.003355   0.001678   0.000271
    28  N    0.000420  -0.187435   0.286161   0.422485
    29  C   -0.000057  -0.199288  -0.036577  -0.058363
    30  O    0.000101  -0.005965  -0.003979   0.001586
    31  H    0.000027   0.004768   0.000300  -0.002579
    32  H    0.000004  -0.007348  -0.003702   0.001119
    33  Cl   0.000895   0.001469  -0.011697   0.000703
    34  H   -0.001831   0.000004   0.001210   0.001508
    35  H    0.004630   0.001567   0.000539  -0.004184
    36  O    0.233309  -0.000710   0.001131   0.000819
    37  H    0.401181   0.000151  -0.000051  -0.000618
    38  H    0.000151   0.433725   0.015174  -0.021168
    39  H   -0.000051   0.015174   0.432068  -0.039058
    40  H   -0.000618  -0.021168  -0.039058   0.400227
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.122995  -0.011200  -0.016121   0.004173   0.000967  -0.000597
     2  C   -0.011200   0.019267   0.003241  -0.002080  -0.000034  -0.000842
     3  C   -0.016121   0.003241  -0.003508   0.000678   0.000327  -0.000507
     4  H    0.004173  -0.002080   0.000678  -0.000039  -0.000067   0.000125
     5  H    0.000967  -0.000034   0.000327  -0.000067  -0.000119   0.000077
     6  H   -0.000597  -0.000842  -0.000507   0.000125   0.000077  -0.000008
     7  C    0.026570  -0.008060   0.003399  -0.000265  -0.000461   0.000754
     8  H    0.001331  -0.002794  -0.000295   0.000081  -0.000019   0.000082
     9  H    0.001388   0.000159   0.000383  -0.000019  -0.000032   0.000022
    10  H   -0.001296   0.001262  -0.000258  -0.000027   0.000029  -0.000079
    11  C    0.130705   0.000202   0.012555  -0.002526  -0.000767   0.001083
    12  O   -0.000183  -0.001224  -0.000217   0.000071  -0.000007   0.000063
    13  N    0.030307  -0.001108   0.005039  -0.000764  -0.000378   0.000382
    14  H   -0.002161  -0.000968  -0.000612   0.000154   0.000068   0.000012
    15  H    0.007325  -0.002263   0.000480  -0.000030  -0.000042   0.000055
    16  Cu  -0.040794   0.007411  -0.003244   0.000003   0.000246  -0.000361
    17  H   -0.000095  -0.000015  -0.000006   0.000000   0.000001   0.000000
    18  H    0.000038  -0.000001   0.000003  -0.000002   0.000000   0.000000
    19  H   -0.000009  -0.000004  -0.000001   0.000001   0.000000   0.000000
    20  C   -0.000131   0.000030   0.000006   0.000005   0.000000  -0.000005
    21  C    0.004056  -0.000760   0.000124  -0.000094  -0.000007   0.000031
    22  H   -0.000019   0.000030   0.000003  -0.000003   0.000000   0.000000
    23  C    0.000277   0.000035   0.000020  -0.000031   0.000000   0.000000
    24  H   -0.000104  -0.000040  -0.000031   0.000026   0.000000   0.000003
    25  O    0.000151   0.000007   0.000003  -0.000003   0.000000  -0.000001
    26  C   -0.002545   0.003504   0.000511  -0.000262   0.000003  -0.000123
    27  H   -0.000007   0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.000119  -0.002669  -0.000519   0.000249  -0.000008   0.000078
    29  C   -0.011178  -0.000114  -0.000518   0.000343   0.000013  -0.000027
    30  O    0.003569   0.000407   0.000129  -0.000047  -0.000001  -0.000016
    31  H   -0.000097   0.000006  -0.000002   0.000002   0.000000   0.000000
    32  H    0.000056  -0.000016   0.000001   0.000000   0.000000   0.000000
    33  Cl   0.009271  -0.008822  -0.000209   0.000250  -0.000016   0.000144
    34  H   -0.004586   0.002014  -0.000893   0.000085   0.000111  -0.000123
    35  H   -0.015775   0.006746  -0.000155  -0.000126   0.000159  -0.000367
    36  O   -0.004148   0.001081  -0.000317   0.000007  -0.000002   0.000024
    37  H    0.002570  -0.000133   0.000152  -0.000034  -0.000014   0.000041
    38  H   -0.000958   0.000142  -0.000070   0.000028   0.000000   0.000003
    39  H   -0.001353   0.000716   0.000067  -0.000063   0.000004  -0.000031
    40  H    0.002198  -0.000824  -0.000065   0.000052  -0.000012   0.000082
               7          8          9         10         11         12
     1  C    0.026570   0.001331   0.001388  -0.001296   0.130705  -0.000183
     2  C   -0.008060  -0.002794   0.000159   0.001262   0.000202  -0.001224
     3  C    0.003399  -0.000295   0.000383  -0.000258   0.012555  -0.000217
     4  H   -0.000265   0.000081  -0.000019  -0.000027  -0.002526   0.000071
     5  H   -0.000461  -0.000019  -0.000032   0.000029  -0.000767  -0.000007
     6  H    0.000754   0.000082   0.000022  -0.000079   0.001083   0.000063
     7  C   -0.004156   0.001362  -0.000555  -0.000317  -0.018348   0.000197
     8  H    0.001362   0.000261   0.000052  -0.000262   0.000693   0.000046
     9  H   -0.000555   0.000052  -0.000090   0.000050  -0.001413   0.000023
    10  H   -0.000317  -0.000262   0.000050   0.000356   0.000629  -0.000019
    11  C   -0.018348   0.000693  -0.001413   0.000629  -0.133645   0.002623
    12  O    0.000197   0.000046   0.000023  -0.000019   0.002623  -0.002910
    13  N   -0.003317   0.000117  -0.000242   0.000011  -0.039718  -0.002297
    14  H    0.000766   0.000036   0.000006  -0.000017   0.002607   0.000131
    15  H   -0.000393   0.000186  -0.000019  -0.000038  -0.005067   0.000200
    16  Cu   0.001994  -0.000600   0.000165   0.000025   0.029560   0.002849
    17  H    0.000003   0.000001   0.000000   0.000000   0.000044   0.000026
    18  H   -0.000001   0.000000   0.000000   0.000000  -0.000039   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000005   0.000003
    20  C   -0.000001  -0.000001   0.000000   0.000000   0.000095  -0.000042
    21  C   -0.000017   0.000010  -0.000004  -0.000002  -0.003575   0.000059
    22  H   -0.000003  -0.000001   0.000000   0.000000  -0.000019  -0.000013
    23  C   -0.000012  -0.000001   0.000000   0.000000  -0.000180   0.000029
    24  H    0.000019   0.000002   0.000000   0.000000   0.000228   0.000015
    25  O   -0.000001   0.000000   0.000000   0.000000  -0.000175  -0.000019
    26  C   -0.000437  -0.000075  -0.000007   0.000025  -0.001414  -0.000590
    27  H    0.000000   0.000000   0.000000   0.000000   0.000006  -0.000001
    28  N    0.000490   0.000035  -0.000006  -0.000009   0.004047   0.001071
    29  C    0.000355  -0.000004   0.000016  -0.000005   0.012678  -0.000505
    30  O   -0.000082  -0.000016  -0.000004   0.000003  -0.004384  -0.000590
    31  H    0.000001   0.000000   0.000000   0.000000   0.000132  -0.000028
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000033   0.000003
    33  Cl   0.001284   0.000541   0.000016  -0.000079   0.002035   0.003278
    34  H    0.000897  -0.000126   0.000046  -0.000004   0.003310  -0.000002
    35  H   -0.000205  -0.000557   0.000072   0.000183   0.008297  -0.000357
    36  O   -0.000030  -0.000113   0.000033   0.000039   0.004056  -0.000417
    37  H   -0.000237   0.000028  -0.000053   0.000003  -0.002687   0.000070
    38  H    0.000015  -0.000001   0.000001   0.000000   0.000951  -0.000025
    39  H   -0.000073  -0.000014   0.000000   0.000004   0.000510  -0.000042
    40  H    0.000080   0.000027  -0.000005  -0.000009  -0.001227   0.000230
              13         14         15         16         17         18
     1  C    0.030307  -0.002161   0.007325  -0.040794  -0.000095   0.000038
     2  C   -0.001108  -0.000968  -0.002263   0.007411  -0.000015  -0.000001
     3  C    0.005039  -0.000612   0.000480  -0.003244  -0.000006   0.000003
     4  H   -0.000764   0.000154  -0.000030   0.000003   0.000000  -0.000002
     5  H   -0.000378   0.000068  -0.000042   0.000246   0.000001   0.000000
     6  H    0.000382   0.000012   0.000055  -0.000361   0.000000   0.000000
     7  C   -0.003317   0.000766  -0.000393   0.001994   0.000003  -0.000001
     8  H    0.000117   0.000036   0.000186  -0.000600   0.000001   0.000000
     9  H   -0.000242   0.000006  -0.000019   0.000165   0.000000   0.000000
    10  H    0.000011  -0.000017  -0.000038   0.000025   0.000000   0.000000
    11  C   -0.039718   0.002607  -0.005067   0.029560   0.000044  -0.000039
    12  O   -0.002297   0.000131   0.000200   0.002849   0.000026   0.000000
    13  N    0.126168   0.000229  -0.004428  -0.006528   0.000008  -0.000021
    14  H    0.000229  -0.002050   0.000641   0.000022   0.000008   0.000005
    15  H   -0.004428   0.000641  -0.003566   0.000410   0.000019  -0.000004
    16  Cu  -0.006528   0.000022   0.000410   0.834873  -0.000369  -0.000215
    17  H    0.000008   0.000008   0.000019  -0.000369  -0.000175  -0.000022
    18  H   -0.000021   0.000005  -0.000004  -0.000215  -0.000022  -0.000012
    19  H    0.000000  -0.000004   0.000004   0.000390   0.000059  -0.000043
    20  C    0.000440  -0.000062  -0.000028   0.000344  -0.000655   0.000627
    21  C   -0.003384   0.000122  -0.000061   0.005333   0.001666  -0.000904
    22  H    0.000022   0.000015  -0.000028  -0.000954  -0.000113   0.000010
    23  C   -0.000377   0.000213  -0.000130  -0.003343  -0.000304  -0.000109
    24  H   -0.000167  -0.000021   0.000126   0.001125   0.000226  -0.000003
    25  O    0.000013   0.000013  -0.000025  -0.002344  -0.000069  -0.000034
    26  C    0.007108   0.000275  -0.001283  -0.040763  -0.002087  -0.000017
    27  H    0.000005   0.000001   0.000000  -0.000034   0.000002  -0.000012
    28  N   -0.012768   0.000031   0.001205   0.007185   0.001050  -0.000030
    29  C    0.008396  -0.001347   0.001178   0.036321   0.000717   0.000820
    30  O    0.001920   0.000140  -0.000648  -0.028148  -0.000179  -0.000034
    31  H    0.000075  -0.000012   0.000009   0.000460   0.000013   0.000030
    32  H   -0.000028   0.000001   0.000000   0.000340   0.000064  -0.000005
    33  Cl  -0.023977   0.000278   0.003166  -0.042332   0.000147  -0.000015
    34  H    0.000890  -0.000202   0.000145  -0.000907  -0.000001   0.000001
    35  H    0.006951  -0.000739  -0.000474   0.001303  -0.000021   0.000003
    36  O    0.000084   0.000002   0.000007  -0.000111   0.000001   0.000000
    37  H   -0.000386   0.000030  -0.000033   0.000319   0.000001  -0.000001
    38  H    0.000262   0.000000   0.000050   0.000230   0.000168  -0.000027
    39  H    0.001582   0.000033  -0.000186  -0.003596  -0.000367   0.000028
    40  H   -0.002813   0.000340   0.000118   0.001523   0.000213  -0.000052
              19         20         21         22         23         24
     1  C   -0.000009  -0.000131   0.004056  -0.000019   0.000277  -0.000104
     2  C   -0.000004   0.000030  -0.000760   0.000030   0.000035  -0.000040
     3  C   -0.000001   0.000006   0.000124   0.000003   0.000020  -0.000031
     4  H    0.000001   0.000005  -0.000094  -0.000003  -0.000031   0.000026
     5  H    0.000000   0.000000  -0.000007   0.000000   0.000000   0.000000
     6  H    0.000000  -0.000005   0.000031   0.000000   0.000000   0.000003
     7  C    0.000000  -0.000001  -0.000017  -0.000003  -0.000012   0.000019
     8  H    0.000000  -0.000001   0.000010  -0.000001  -0.000001   0.000002
     9  H    0.000000   0.000000  -0.000004   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    11  C    0.000005   0.000095  -0.003575  -0.000019  -0.000180   0.000228
    12  O    0.000003  -0.000042   0.000059  -0.000013   0.000029   0.000015
    13  N    0.000000   0.000440  -0.003384   0.000022  -0.000377  -0.000167
    14  H   -0.000004  -0.000062   0.000122   0.000015   0.000213  -0.000021
    15  H    0.000004  -0.000028  -0.000061  -0.000028  -0.000130   0.000126
    16  Cu   0.000390   0.000344   0.005333  -0.000954  -0.003343   0.001125
    17  H    0.000059  -0.000655   0.001666  -0.000113  -0.000304   0.000226
    18  H   -0.000043   0.000627  -0.000904   0.000010  -0.000109  -0.000003
    19  H    0.000054  -0.001166   0.001244   0.000021  -0.000103   0.000051
    20  C   -0.001166   0.004974  -0.011498   0.000859   0.003955  -0.000700
    21  C    0.001244  -0.011498  -0.003748  -0.000909  -0.000533   0.002284
    22  H    0.000021   0.000859  -0.000909  -0.000281   0.000402  -0.000034
    23  C   -0.000103   0.003955  -0.000533   0.000402  -0.005659  -0.000076
    24  H    0.000051  -0.000700   0.002284  -0.000034  -0.000076  -0.000077
    25  O   -0.000027   0.000632  -0.003619   0.000066   0.000124   0.000003
    26  C    0.000063   0.016406  -0.005924  -0.000815  -0.000526  -0.001763
    27  H    0.000058  -0.000466   0.000633   0.000006  -0.000139   0.000005
    28  N    0.000059  -0.005079   0.006361   0.000181   0.000786   0.000400
    29  C   -0.000531  -0.008662   0.018266   0.001289   0.006775  -0.001688
    30  O   -0.000100   0.001216  -0.007462   0.000332  -0.000311  -0.000226
    31  H   -0.000023  -0.000066   0.000409   0.000007   0.000203  -0.000048
    32  H   -0.000029  -0.000502  -0.000427   0.000180  -0.000071   0.000081
    33  Cl   0.000067  -0.000560   0.002408  -0.000341  -0.000506   0.000713
    34  H    0.000000  -0.000002   0.000036   0.000002   0.000013  -0.000012
    35  H   -0.000005   0.000021  -0.000183   0.000029   0.000067  -0.000057
    36  O    0.000000  -0.000001   0.000012   0.000000   0.000002  -0.000001
    37  H    0.000000  -0.000001  -0.000026   0.000000   0.000000   0.000002
    38  H    0.000132  -0.000650   0.003755  -0.000125  -0.000138  -0.000015
    39  H   -0.000043   0.001172  -0.001534   0.000095  -0.000243  -0.000358
    40  H    0.000061  -0.000499   0.002036  -0.000052  -0.000661   0.000096
              25         26         27         28         29         30
     1  C    0.000151  -0.002545  -0.000007   0.000119  -0.011178   0.003569
     2  C    0.000007   0.003504   0.000002  -0.002669  -0.000114   0.000407
     3  C    0.000003   0.000511   0.000000  -0.000519  -0.000518   0.000129
     4  H   -0.000003  -0.000262   0.000000   0.000249   0.000343  -0.000047
     5  H    0.000000   0.000003   0.000000  -0.000008   0.000013  -0.000001
     6  H   -0.000001  -0.000123   0.000000   0.000078  -0.000027  -0.000016
     7  C   -0.000001  -0.000437   0.000000   0.000490   0.000355  -0.000082
     8  H    0.000000  -0.000075   0.000000   0.000035  -0.000004  -0.000016
     9  H    0.000000  -0.000007   0.000000  -0.000006   0.000016  -0.000004
    10  H    0.000000   0.000025   0.000000  -0.000009  -0.000005   0.000003
    11  C   -0.000175  -0.001414   0.000006   0.004047   0.012678  -0.004384
    12  O   -0.000019  -0.000590  -0.000001   0.001071  -0.000505  -0.000590
    13  N    0.000013   0.007108   0.000005  -0.012768   0.008396   0.001920
    14  H    0.000013   0.000275   0.000001   0.000031  -0.001347   0.000140
    15  H   -0.000025  -0.001283   0.000000   0.001205   0.001178  -0.000648
    16  Cu  -0.002344  -0.040763  -0.000034   0.007185   0.036321  -0.028148
    17  H   -0.000069  -0.002087   0.000002   0.001050   0.000717  -0.000179
    18  H   -0.000034  -0.000017  -0.000012  -0.000030   0.000820  -0.000034
    19  H   -0.000027   0.000063   0.000058   0.000059  -0.000531  -0.000100
    20  C    0.000632   0.016406  -0.000466  -0.005079  -0.008662   0.001216
    21  C   -0.003619  -0.005924   0.000633   0.006361   0.018266  -0.007462
    22  H    0.000066  -0.000815   0.000006   0.000181   0.001289   0.000332
    23  C    0.000124  -0.000526  -0.000139   0.000786   0.006775  -0.000311
    24  H    0.000003  -0.001763   0.000005   0.000400  -0.001688  -0.000226
    25  O    0.003072   0.001406  -0.000004  -0.001476   0.003094  -0.000243
    26  C    0.001406  -0.028812   0.000157  -0.008175   0.054009   0.008676
    27  H   -0.000004   0.000157   0.000200  -0.000018  -0.000232   0.000020
    28  N   -0.001476  -0.008175  -0.000018   0.112017  -0.025064  -0.016690
    29  C    0.003094   0.054009  -0.000232  -0.025064  -0.100522   0.016815
    30  O   -0.000243   0.008676   0.000020  -0.016690   0.016815   0.076908
    31  H    0.000889   0.001683  -0.000009  -0.000321  -0.003416   0.000773
    32  H   -0.000053   0.001063  -0.000010  -0.000272  -0.000010  -0.000126
    33  Cl  -0.000667  -0.014741  -0.000012   0.009855   0.002416  -0.020230
    34  H    0.000001   0.000128   0.000000  -0.000124  -0.000192   0.000031
    35  H    0.000028   0.002022   0.000000  -0.001611  -0.000946   0.000903
    36  O    0.000000   0.000106   0.000000  -0.000052  -0.000174   0.000033
    37  H   -0.000003  -0.000031   0.000000   0.000047   0.000117  -0.000063
    38  H    0.000030  -0.002593  -0.000004   0.001223  -0.002825   0.000380
    39  H    0.000085   0.005026   0.000003  -0.003916   0.001808   0.001137
    40  H   -0.000208  -0.005664   0.000009   0.003227   0.001748  -0.001435
              31         32         33         34         35         36
     1  C   -0.000097   0.000056   0.009271  -0.004586  -0.015775  -0.004148
     2  C    0.000006  -0.000016  -0.008822   0.002014   0.006746   0.001081
     3  C   -0.000002   0.000001  -0.000209  -0.000893  -0.000155  -0.000317
     4  H    0.000002   0.000000   0.000250   0.000085  -0.000126   0.000007
     5  H    0.000000   0.000000  -0.000016   0.000111   0.000159  -0.000002
     6  H    0.000000   0.000000   0.000144  -0.000123  -0.000367   0.000024
     7  C    0.000001   0.000000   0.001284   0.000897  -0.000205  -0.000030
     8  H    0.000000   0.000000   0.000541  -0.000126  -0.000557  -0.000113
     9  H    0.000000   0.000000   0.000016   0.000046   0.000072   0.000033
    10  H    0.000000   0.000000  -0.000079  -0.000004   0.000183   0.000039
    11  C    0.000132  -0.000033   0.002035   0.003310   0.008297   0.004056
    12  O   -0.000028   0.000003   0.003278  -0.000002  -0.000357  -0.000417
    13  N    0.000075  -0.000028  -0.023977   0.000890   0.006951   0.000084
    14  H   -0.000012   0.000001   0.000278  -0.000202  -0.000739   0.000002
    15  H    0.000009   0.000000   0.003166   0.000145  -0.000474   0.000007
    16  Cu   0.000460   0.000340  -0.042332  -0.000907   0.001303  -0.000111
    17  H    0.000013   0.000064   0.000147  -0.000001  -0.000021   0.000001
    18  H    0.000030  -0.000005  -0.000015   0.000001   0.000003   0.000000
    19  H   -0.000023  -0.000029   0.000067   0.000000  -0.000005   0.000000
    20  C   -0.000066  -0.000502  -0.000560  -0.000002   0.000021  -0.000001
    21  C    0.000409  -0.000427   0.002408   0.000036  -0.000183   0.000012
    22  H    0.000007   0.000180  -0.000341   0.000002   0.000029   0.000000
    23  C    0.000203  -0.000071  -0.000506   0.000013   0.000067   0.000002
    24  H   -0.000048   0.000081   0.000713  -0.000012  -0.000057  -0.000001
    25  O    0.000889  -0.000053  -0.000667   0.000001   0.000028   0.000000
    26  C    0.001683   0.001063  -0.014741   0.000128   0.002022   0.000106
    27  H   -0.000009  -0.000010  -0.000012   0.000000   0.000000   0.000000
    28  N   -0.000321  -0.000272   0.009855  -0.000124  -0.001611  -0.000052
    29  C   -0.003416  -0.000010   0.002416  -0.000192  -0.000946  -0.000174
    30  O    0.000773  -0.000126  -0.020230   0.000031   0.000903   0.000033
    31  H   -0.000531   0.000018  -0.000116  -0.000001   0.000004  -0.000003
    32  H    0.000018  -0.000275   0.000058   0.000000  -0.000005   0.000000
    33  Cl  -0.000116   0.000058   0.156748  -0.000249  -0.007318  -0.000170
    34  H   -0.000001   0.000000  -0.000249  -0.000376  -0.000229   0.000018
    35  H    0.000004  -0.000005  -0.007318  -0.000229   0.000607   0.000292
    36  O   -0.000003   0.000000  -0.000170   0.000018   0.000292  -0.000368
    37  H    0.000001   0.000000   0.000077   0.000036   0.000109   0.000216
    38  H   -0.000135   0.000116   0.000159  -0.000010  -0.000002  -0.000014
    39  H    0.000036  -0.000053  -0.001673   0.000006   0.000249  -0.000001
    40  H   -0.000009   0.000018   0.001494   0.000012  -0.000187   0.000002
              37         38         39         40
     1  C    0.002570  -0.000958  -0.001353   0.002198
     2  C   -0.000133   0.000142   0.000716  -0.000824
     3  C    0.000152  -0.000070   0.000067  -0.000065
     4  H   -0.000034   0.000028  -0.000063   0.000052
     5  H   -0.000014   0.000000   0.000004  -0.000012
     6  H    0.000041   0.000003  -0.000031   0.000082
     7  C   -0.000237   0.000015  -0.000073   0.000080
     8  H    0.000028  -0.000001  -0.000014   0.000027
     9  H   -0.000053   0.000001   0.000000  -0.000005
    10  H    0.000003   0.000000   0.000004  -0.000009
    11  C   -0.002687   0.000951   0.000510  -0.001227
    12  O    0.000070  -0.000025  -0.000042   0.000230
    13  N   -0.000386   0.000262   0.001582  -0.002813
    14  H    0.000030   0.000000   0.000033   0.000340
    15  H   -0.000033   0.000050  -0.000186   0.000118
    16  Cu   0.000319   0.000230  -0.003596   0.001523
    17  H    0.000001   0.000168  -0.000367   0.000213
    18  H   -0.000001  -0.000027   0.000028  -0.000052
    19  H    0.000000   0.000132  -0.000043   0.000061
    20  C   -0.000001  -0.000650   0.001172  -0.000499
    21  C   -0.000026   0.003755  -0.001534   0.002036
    22  H    0.000000  -0.000125   0.000095  -0.000052
    23  C    0.000000  -0.000138  -0.000243  -0.000661
    24  H    0.000002  -0.000015  -0.000358   0.000096
    25  O   -0.000003   0.000030   0.000085  -0.000208
    26  C   -0.000031  -0.002593   0.005026  -0.005664
    27  H    0.000000  -0.000004   0.000003   0.000009
    28  N    0.000047   0.001223  -0.003916   0.003227
    29  C    0.000117  -0.002825   0.001808   0.001748
    30  O   -0.000063   0.000380   0.001137  -0.001435
    31  H    0.000001  -0.000135   0.000036  -0.000009
    32  H    0.000000   0.000116  -0.000053   0.000018
    33  Cl   0.000077   0.000159  -0.001673   0.001494
    34  H    0.000036  -0.000010   0.000006   0.000012
    35  H    0.000109  -0.000002   0.000249  -0.000187
    36  O    0.000216  -0.000014  -0.000001   0.000002
    37  H   -0.000182   0.000019   0.000002  -0.000005
    38  H    0.000019  -0.000056  -0.000359   0.000207
    39  H    0.000002  -0.000359  -0.001089  -0.000660
    40  H   -0.000005   0.000207  -0.000660  -0.002236
 Mulliken charges and spin densities:
               1          2
     1  C   -0.888916  -0.011280
     2  C    0.453778   0.002294
     3  C   -0.617493  -0.000428
     4  H    0.119173  -0.000151
     5  H    0.192762   0.000020
     6  H    0.173532  -0.000029
     7  C   -0.772509   0.001216
     8  H    0.149148   0.000010
     9  H    0.174153  -0.000015
    10  H    0.166762   0.000197
    11  C    0.417455   0.001835
    12  O   -0.248892   0.001500
    13  N    0.146100   0.087308
    14  H    0.306547  -0.002017
    15  H    0.295507  -0.003424
    16  Cu  -0.152540   0.757787
    17  H    0.220233  -0.000043
    18  H    0.159724  -0.000041
    19  H    0.176262   0.000184
    20  C   -0.758332   0.000004
    21  C    0.472869   0.004174
    22  H    0.189797  -0.000161
    23  C   -0.584720  -0.000551
    24  H    0.140243  -0.000016
    25  O   -0.154052   0.000645
    26  C   -0.986521  -0.016476
    27  H    0.165610   0.000160
    28  N    0.246118   0.070908
    29  C    0.411057   0.009215
    30  O   -0.104784   0.032357
    31  H    0.370297  -0.000067
    32  H    0.202390   0.000087
    33  Cl  -0.747455   0.072369
    34  H    0.216464  -0.000257
    35  H    0.271173  -0.001275
    36  O   -0.170580   0.000090
    37  H    0.366277  -0.000050
    38  H    0.328338  -0.000136
    39  H    0.290894  -0.003093
    40  H    0.364131  -0.002849
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.617743  -0.012555
     2  C    0.670242   0.002037
     3  C   -0.132026  -0.000588
     7  C   -0.282446   0.001408
    11  C    0.417455   0.001835
    12  O   -0.248892   0.001500
    13  N    0.748154   0.081867
    16  Cu  -0.152540   0.757787
    20  C   -0.256736   0.000307
    21  C    0.693101   0.004131
    23  C   -0.052290  -0.000641
    25  O    0.216245   0.000578
    26  C   -0.658182  -0.016611
    28  N    0.901143   0.064966
    29  C    0.411057   0.009215
    30  O   -0.104784   0.032357
    33  Cl  -0.747455   0.072369
    36  O    0.195697   0.000040
 APT charges:
               1
     1  C    0.226605
     2  C    0.187116
     3  C    0.024780
     4  H   -0.028871
     5  H   -0.007730
     6  H   -0.005851
     7  C    0.048006
     8  H   -0.024574
     9  H    0.011861
    10  H   -0.023053
    11  C    1.567507
    12  O   -1.173413
    13  N   -0.696248
    14  H    0.227704
    15  H    0.251659
    16  Cu   1.826978
    17  H   -0.054137
    18  H   -0.020441
    19  H    0.009638
    20  C    0.049164
    21  C    0.209709
    22  H   -0.012900
    23  C    0.018894
    24  H   -0.022142
    25  O   -0.968624
    26  C    0.210004
    27  H   -0.016672
    28  N   -0.712328
    29  C    1.623108
    30  O   -1.200213
    31  H    0.432169
    32  H   -0.000428
    33  Cl  -0.900496
    34  H   -0.058193
    35  H    0.034912
    36  O   -0.959294
    37  H    0.414109
    38  H    0.019667
    39  H    0.245725
    40  H    0.246294
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261517
     2  C    0.128923
     3  C   -0.017673
     7  C    0.012241
    11  C    1.567507
    12  O   -1.173413
    13  N   -0.216885
    16  Cu   1.826978
    20  C    0.021690
    21  C    0.155572
    23  C   -0.016576
    25  O   -0.536455
    26  C    0.229671
    28  N   -0.220309
    29  C    1.623108
    30  O   -1.200213
    33  Cl  -0.900496
    36  O   -0.545185
 Electronic spatial extent (au):  <R**2>=           7034.5435
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.7087    Y=            -11.3313    Z=              0.7338  Tot=             11.6736
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -74.0883   YY=           -128.8388   ZZ=           -104.9140
   XY=              4.9484   XZ=              2.7335   YZ=             12.0944
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             28.5254   YY=            -26.2251   ZZ=             -2.3003
   XY=              4.9484   XZ=              2.7335   YZ=             12.0944
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             46.5942  YYY=            -54.6522  ZZZ=             33.5236  XYY=             35.0749
  XXY=             -3.8679  XXZ=             10.7166  XZZ=            -13.2981  YZZ=              1.5319
  YYZ=             25.1074  XYZ=              9.9025
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6268.5261 YYYY=          -1678.1468 ZZZZ=           -713.2219 XXXY=            102.0294
 XXXZ=             46.0961 YYYX=             67.2202 YYYZ=             84.0368 ZZZX=            -66.6361
 ZZZY=             44.2830 XXYY=          -1237.1700 XXZZ=          -1112.4732 YYZZ=           -391.7416
 XXYZ=             98.4542 YYXZ=             34.0554 ZZXY=             23.4020
 N-N= 2.156899309558D+03 E-N=-1.118810540654D+04  KE= 2.900793211420D+03
  Exact polarizability: 239.467  -5.942 212.215   7.397  -1.203 197.492
 Approx polarizability: 200.082  -4.616 188.024   5.721  -0.877 180.573
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00238      -2.67460      -0.95437      -0.89215
     2  C(13)              0.00251       2.81911       1.00593       0.94035
     3  C(13)             -0.00010      -0.10797      -0.03853      -0.03601
     4  H(1)              -0.00001      -0.04147      -0.01480      -0.01383
     5  H(1)               0.00000       0.00744       0.00265       0.00248
     6  H(1)               0.00000      -0.00879      -0.00314      -0.00293
     7  C(13)              0.00057       0.64113       0.22877       0.21386
     8  H(1)               0.00000       0.02091       0.00746       0.00697
     9  H(1)               0.00000      -0.01628      -0.00581      -0.00543
    10  H(1)               0.00006       0.25921       0.09249       0.08646
    11  C(13)              0.00108       1.21353       0.43302       0.40479
    12  O(17)             -0.00320       1.94062       0.69246       0.64732
    13  N(14)              0.08699      28.10526      10.02866       9.37491
    14  H(1)              -0.00117      -5.25114      -1.87374      -1.75159
    15  H(1)              -0.00158      -7.06540      -2.52111      -2.35676
    16  Cu(63)            -0.31269    -370.88945    -132.34258    -123.71540
    17  H(1)               0.00013       0.57747       0.20606       0.19262
    18  H(1)               0.00001       0.04715       0.01682       0.01573
    19  H(1)               0.00000      -0.01784      -0.00636      -0.00595
    20  C(13)              0.00058       0.65019       0.23200       0.21688
    21  C(13)              0.00050       0.55652       0.19858       0.18563
    22  H(1)               0.00000      -0.01720      -0.00614      -0.00574
    23  C(13)             -0.00004      -0.04032      -0.01439      -0.01345
    24  H(1)               0.00000       0.01354       0.00483       0.00452
    25  O(17)              0.00005      -0.02851      -0.01017      -0.00951
    26  C(13)             -0.00206      -2.31121      -0.82470      -0.77094
    27  H(1)               0.00004       0.18153       0.06477       0.06055
    28  N(14)              0.06607      21.34828       7.61760       7.12102
    29  C(13)             -0.00269      -3.02790      -1.08043      -1.01000
    30  O(17)              0.07049     -42.73042     -15.24728     -14.25333
    31  H(1)               0.00002       0.08482       0.03027       0.02829
    32  H(1)               0.00001       0.02592       0.00925       0.00865
    33  Cl(35)             0.04401      19.29472       6.88483       6.43602
    34  H(1)               0.00009       0.39720       0.14173       0.13249
    35  H(1)               0.00005       0.21814       0.07784       0.07276
    36  O(17)             -0.00016       0.09524       0.03398       0.03177
    37  H(1)               0.00000       0.01490       0.00532       0.00497
    38  H(1)               0.00014       0.60834       0.21707       0.20292
    39  H(1)              -0.00111      -4.94418      -1.76421      -1.64920
    40  H(1)              -0.00137      -6.14131      -2.19137      -2.04852
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011131     -0.005682     -0.005448
     2   Atom        0.004523     -0.001248     -0.003275
     3   Atom        0.000947      0.000430     -0.001377
     4   Atom        0.000088      0.001766     -0.001854
     5   Atom        0.000528      0.000291     -0.000819
     6   Atom        0.000691      0.000140     -0.000831
     7   Atom        0.002698     -0.001309     -0.001389
     8   Atom        0.001721     -0.000771     -0.000951
     9   Atom        0.001344     -0.000761     -0.000582
    10   Atom        0.001064     -0.000440     -0.000624
    11   Atom        0.004608     -0.005389      0.000781
    12   Atom        0.001118     -0.007739      0.006622
    13   Atom        0.091427     -0.045498     -0.045929
    14   Atom       -0.002434      0.012430     -0.009996
    15   Atom       -0.000322     -0.009898      0.010220
    16   Atom        1.063474      1.702555     -2.766029
    17   Atom        0.001149      0.000643     -0.001793
    18   Atom        0.000862     -0.000235     -0.000627
    19   Atom        0.001597     -0.000717     -0.000880
    20   Atom        0.001918     -0.000739     -0.001179
    21   Atom        0.003828     -0.001096     -0.002732
    22   Atom        0.003160     -0.001825     -0.001335
    23   Atom        0.002548     -0.001456     -0.001092
    24   Atom        0.001847     -0.001959      0.000112
    25   Atom        0.012609     -0.004156     -0.008453
    26   Atom        0.006667     -0.001351     -0.005316
    27   Atom        0.000917     -0.000284     -0.000633
    28   Atom       -0.011695      0.090310     -0.078615
    29   Atom        0.007006      0.003430     -0.010437
    30   Atom        0.082651     -0.068535     -0.014116
    31   Atom        0.002126     -0.001250     -0.000877
    32   Atom        0.001200     -0.000730     -0.000470
    33   Atom       -0.191155      0.348761     -0.157606
    34   Atom        0.002311     -0.001312     -0.000999
    35   Atom        0.007650     -0.003279     -0.004371
    36   Atom        0.001564     -0.001814      0.000250
    37   Atom        0.000616     -0.001411      0.000795
    38   Atom        0.000818     -0.000179     -0.000639
    39   Atom       -0.006596      0.005852      0.000744
    40   Atom       -0.007021      0.015717     -0.008696
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002873     -0.002118     -0.000041
     2   Atom        0.004447     -0.000512     -0.000345
     3   Atom        0.001954     -0.000244     -0.000269
     4   Atom        0.002543     -0.000005     -0.000207
     5   Atom        0.001159      0.000015     -0.000007
     6   Atom        0.001526     -0.000711     -0.000674
     7   Atom        0.000244     -0.000541      0.000022
     8   Atom       -0.000031      0.000111     -0.000019
     9   Atom        0.000419     -0.000550     -0.000072
    10   Atom        0.000518      0.000078      0.000075
    11   Atom        0.002431     -0.006192     -0.001071
    12   Atom        0.003487     -0.010894     -0.004358
    13   Atom        0.096802      0.097456      0.049682
    14   Atom        0.007379      0.006708      0.009131
    15   Atom        0.003407      0.014936     -0.002489
    16   Atom        0.129430      2.533974      0.510349
    17   Atom       -0.002565     -0.000558      0.000622
    18   Atom       -0.000995      0.000576     -0.000340
    19   Atom       -0.000543      0.000373     -0.000026
    20   Atom       -0.001192      0.000458     -0.000164
    21   Atom       -0.002008     -0.000798      0.000108
    22   Atom       -0.000224     -0.001711      0.000065
    23   Atom       -0.001335     -0.001993      0.000564
    24   Atom       -0.001793     -0.003638      0.001304
    25   Atom       -0.006877      0.010819     -0.000729
    26   Atom       -0.003894      0.005402     -0.000380
    27   Atom       -0.000739     -0.000052      0.000049
    28   Atom       -0.105588      0.002585     -0.004608
    29   Atom       -0.005763      0.009595      0.002411
    30   Atom        0.078761      0.108093      0.045511
    31   Atom        0.001498      0.002794      0.001090
    32   Atom       -0.000760     -0.001090      0.000360
    33   Atom       -0.117288      0.036572     -0.180214
    34   Atom        0.001865      0.001589      0.000829
    35   Atom       -0.001710      0.000190      0.000370
    36   Atom        0.000707     -0.002484     -0.000291
    37   Atom        0.000311     -0.002162     -0.000314
    38   Atom       -0.003180      0.003255     -0.002443
    39   Atom       -0.010455     -0.003952      0.009830
    40   Atom       -0.001444     -0.001915     -0.009539
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0063    -0.847    -0.302    -0.283 -0.1979  0.8740 -0.4437
     1 C(13)  Bbb    -0.0056    -0.745    -0.266    -0.248  0.0338  0.4585  0.8880
              Bcc     0.0119     1.592     0.568     0.531  0.9796  0.1607 -0.1203
 
              Baa    -0.0037    -0.493    -0.176    -0.164 -0.4629  0.8718  0.1605
     2 C(13)  Bbb    -0.0033    -0.443    -0.158    -0.148  0.1287 -0.1130  0.9852
              Bcc     0.0070     0.936     0.334     0.312  0.8770  0.4767 -0.0599
 
              Baa    -0.0014    -0.191    -0.068    -0.064 -0.1256  0.2713  0.9543
     3 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057 -0.6511  0.7032 -0.2856
              Bcc     0.0027     0.361     0.129     0.121  0.7485  0.6572 -0.0883
 
              Baa    -0.0019    -1.032    -0.368    -0.344 -0.4210  0.3363  0.8424
     4 H(1)   Bbb    -0.0017    -0.894    -0.319    -0.298  0.6932 -0.4798  0.5379
              Bcc     0.0036     1.926     0.687     0.643  0.5851  0.8104 -0.0312
 
              Baa    -0.0008    -0.439    -0.157    -0.146 -0.1531  0.1656  0.9742
     5 H(1)   Bbb    -0.0008    -0.402    -0.143    -0.134 -0.6524  0.7236 -0.2256
              Bcc     0.0016     0.840     0.300     0.280  0.7423  0.6701  0.0028
 
              Baa    -0.0012    -0.638    -0.228    -0.213 -0.2841  0.6705  0.6854
     6 H(1)   Bbb    -0.0011    -0.576    -0.205    -0.192  0.6234 -0.4139  0.6633
              Bcc     0.0023     1.213     0.433     0.405  0.7285  0.6157 -0.3004
 
              Baa    -0.0015    -0.198    -0.071    -0.066  0.1401 -0.3253  0.9352
     7 C(13)  Bbb    -0.0013    -0.175    -0.062    -0.058 -0.0130  0.9438  0.3303
              Bcc     0.0028     0.373     0.133     0.125  0.9901  0.0584 -0.1280
 
              Baa    -0.0010    -0.511    -0.182    -0.170 -0.0400  0.0974  0.9944
     8 H(1)   Bbb    -0.0008    -0.411    -0.146    -0.137  0.0168  0.9952 -0.0968
              Bcc     0.0017     0.921     0.329     0.307  0.9991 -0.0128  0.0415
 
              Baa    -0.0008    -0.453    -0.162    -0.151 -0.2394  0.9413 -0.2379
     9 H(1)   Bbb    -0.0007    -0.382    -0.136    -0.128  0.1922  0.2862  0.9387
              Bcc     0.0016     0.836     0.298     0.279  0.9517  0.1790 -0.2494
 
              Baa    -0.0007    -0.355    -0.127    -0.118  0.1389 -0.5846  0.7993
    10 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101 -0.2686  0.7546  0.5986
              Bcc     0.0012     0.657     0.234     0.219  0.9532  0.2979  0.0522
 
              Baa    -0.0060    -0.803    -0.287    -0.268 -0.2809  0.9538 -0.1062
    11 C(13)  Bbb    -0.0036    -0.488    -0.174    -0.163  0.5342  0.2473  0.8084
              Bcc     0.0096     1.291     0.461     0.431  0.7973  0.1704 -0.5790
 
              Baa    -0.0090     0.654     0.233     0.218 -0.1719  0.9734  0.1514
    12 O(17)  Bbb    -0.0074     0.533     0.190     0.178  0.7819  0.0414  0.6220
              Bcc     0.0164    -1.186    -0.423    -0.396 -0.5992 -0.2253  0.7683
 
              Baa    -0.0966    -3.726    -1.330    -1.243 -0.5546  0.2935  0.7787
    13 N(14)  Bbb    -0.0952    -3.673    -1.311    -1.225 -0.2018  0.8604 -0.4680
              Bcc     0.1919     7.399     2.640     2.468  0.8073  0.4167  0.4179
 
              Baa    -0.0148    -7.891    -2.816    -2.632 -0.3704 -0.2036  0.9063
    14 H(1)   Bbb    -0.0048    -2.566    -0.916    -0.856  0.8422 -0.4851  0.2352
              Bcc     0.0196    10.457     3.731     3.488  0.3917  0.8504  0.3512
 
              Baa    -0.0146    -7.812    -2.788    -2.606 -0.6093  0.6645  0.4326
    15 H(1)   Bbb    -0.0061    -3.279    -1.170    -1.094  0.5435  0.7473 -0.3824
              Bcc     0.0208    11.091     3.958     3.700  0.5774 -0.0021  0.8165
 
              Baa    -4.0551  -574.127  -204.863  -191.508 -0.4412 -0.0694  0.8947
    16 Cu(63) Bbb     1.5740   222.855    79.520    74.336 -0.4003  0.9075 -0.1270
              Bcc     2.4811   351.273   125.343   117.172  0.8032  0.4142  0.4282
 
              Baa    -0.0019    -1.039    -0.371    -0.347 -0.0969 -0.3220  0.9418
    17 H(1)   Bbb    -0.0017    -0.883    -0.315    -0.294  0.6758  0.6734  0.2998
              Bcc     0.0036     1.922     0.686     0.641  0.7307 -0.6655 -0.1523
 
              Baa    -0.0008    -0.439    -0.157    -0.147 -0.1636  0.2719  0.9483
    18 H(1)   Bbb    -0.0008    -0.439    -0.157    -0.146  0.5395  0.8294 -0.1447
              Bcc     0.0016     0.879     0.314     0.293  0.8259 -0.4880  0.2824
 
              Baa    -0.0010    -0.511    -0.182    -0.170 -0.2122 -0.3805  0.9001
    19 H(1)   Bbb    -0.0008    -0.433    -0.155    -0.145  0.1388  0.9000  0.4132
              Bcc     0.0018     0.944     0.337     0.315  0.9673 -0.2126  0.1381
 
              Baa    -0.0012    -0.167    -0.060    -0.056 -0.1945 -0.1432  0.9704
    20 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053  0.3244  0.9242  0.2014
              Bcc     0.0024     0.327     0.117     0.109  0.9257 -0.3540  0.1333
 
              Baa    -0.0028    -0.381    -0.136    -0.127  0.1517  0.1137  0.9819
    21 C(13)  Bbb    -0.0018    -0.239    -0.085    -0.080  0.3129  0.9367 -0.1568
              Bcc     0.0046     0.621     0.222     0.207  0.9376 -0.3310 -0.1065
 
              Baa    -0.0019    -1.021    -0.364    -0.340  0.3220  0.1246  0.9385
    22 H(1)   Bbb    -0.0018    -0.979    -0.349    -0.326 -0.0005  0.9913 -0.1314
              Bcc     0.0037     1.999     0.713     0.667  0.9467 -0.0419 -0.3192
 
              Baa    -0.0020    -0.265    -0.095    -0.088  0.4399  0.1753  0.8808
    23 C(13)  Bbb    -0.0018    -0.248    -0.089    -0.083  0.1650  0.9483 -0.2712
              Bcc     0.0038     0.513     0.183     0.171  0.8827 -0.2646 -0.3882
 
              Baa    -0.0028    -1.495    -0.533    -0.499  0.6545  0.4165  0.6309
    24 H(1)   Bbb    -0.0026    -1.380    -0.492    -0.460 -0.0640  0.8621 -0.5028
              Bcc     0.0054     2.874     1.026     0.959  0.7533 -0.2887 -0.5909
 
              Baa    -0.0135     0.979     0.349     0.326 -0.4251 -0.2442  0.8716
    25 O(17)  Bbb    -0.0055     0.401     0.143     0.134  0.1526  0.9298  0.3350
              Bcc     0.0191    -1.380    -0.492    -0.460  0.8922 -0.2754  0.3580
 
              Baa    -0.0076    -1.019    -0.364    -0.340 -0.3928 -0.1901  0.8998
    26 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108  0.2237  0.9293  0.2940
              Bcc     0.0100     1.342     0.479     0.448  0.8920 -0.3167  0.3225
 
              Baa    -0.0007    -0.351    -0.125    -0.117 -0.2804 -0.6474  0.7087
    27 H(1)   Bbb    -0.0006    -0.327    -0.117    -0.109  0.3278  0.6294  0.7046
              Bcc     0.0013     0.678     0.242     0.226  0.9022 -0.4298 -0.0357
 
              Baa    -0.0788    -3.040    -1.085    -1.014  0.2336  0.1719  0.9570
    28 N(14)  Bbb    -0.0779    -3.003    -1.072    -1.002  0.8143  0.5033 -0.2891
              Bcc     0.1567     6.043     2.156     2.016 -0.5314  0.8468 -0.0224
 
              Baa    -0.0158    -2.119    -0.756    -0.707 -0.4272 -0.2375  0.8724
    29 C(13)  Bbb     0.0025     0.338     0.120     0.113  0.2994  0.8733  0.3843
              Bcc     0.0133     1.782     0.636     0.594  0.8531 -0.4254  0.3020
 
              Baa    -0.1021     7.389     2.637     2.465 -0.4023  0.9152  0.0209
    30 O(17)  Bbb    -0.0831     6.014     2.146     2.006 -0.4571 -0.2206  0.8616
              Bcc     0.1852   -13.403    -4.783    -4.471  0.7932  0.3371  0.5071
 
              Baa    -0.0026    -1.378    -0.492    -0.459 -0.4509 -0.2036  0.8690
    31 H(1)   Bbb    -0.0018    -0.970    -0.346    -0.324 -0.3706  0.9285  0.0252
              Bcc     0.0044     2.348     0.838     0.783  0.8120  0.3107  0.4941
 
              Baa    -0.0010    -0.541    -0.193    -0.181  0.5137  0.4432  0.7346
    32 H(1)   Bbb    -0.0010    -0.525    -0.187    -0.175  0.0295  0.8466 -0.5314
              Bcc     0.0020     1.066     0.380     0.356  0.8574 -0.2947 -0.4219
 
              Baa    -0.2162   -11.314    -4.037    -3.774  0.7399  0.3390  0.5811
    33 Cl(35) Bbb    -0.2145   -11.224    -4.005    -3.744 -0.6442  0.1081  0.7572
              Bcc     0.4306    22.538     8.042     7.518 -0.1938  0.9346 -0.2984
 
              Baa    -0.0021    -1.142    -0.407    -0.381 -0.2926  0.9201 -0.2606
    34 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290 -0.4200  0.1212  0.8994
              Bcc     0.0038     2.011     0.718     0.671  0.8591  0.3726  0.3510
 
              Baa    -0.0045    -2.417    -0.862    -0.806 -0.0656 -0.3643  0.9290
    35 H(1)   Bbb    -0.0034    -1.805    -0.644    -0.602  0.1360  0.9190  0.3700
              Bcc     0.0079     4.222     1.506     1.408  0.9885 -0.1507  0.0107
 
              Baa    -0.0020     0.146     0.052     0.049 -0.3860  0.8688 -0.3103
    36 O(17)  Bbb    -0.0016     0.112     0.040     0.037  0.4793  0.4763  0.7372
              Bcc     0.0036    -0.259    -0.092    -0.086  0.7882  0.1357 -0.6002
 
              Baa    -0.0015    -0.781    -0.279    -0.261 -0.5833  0.6656 -0.4656
    37 H(1)   Bbb    -0.0015    -0.774    -0.276    -0.258  0.4305  0.7394  0.5177
              Bcc     0.0029     1.555     0.555     0.519 -0.6888 -0.1015  0.7178
 
              Baa    -0.0033    -1.737    -0.620    -0.579 -0.6749 -0.1192  0.7282
    38 H(1)   Bbb    -0.0028    -1.474    -0.526    -0.492  0.3335  0.8311  0.4450
              Bcc     0.0060     3.211     1.146     1.071  0.6583 -0.5432  0.5212
 
              Baa    -0.0128    -6.810    -2.430    -2.272  0.8240  0.5449 -0.1554
    39 H(1)   Bbb    -0.0054    -2.875    -1.026    -0.959  0.3995 -0.3642  0.8413
              Bcc     0.0182     9.685     3.456     3.231 -0.4018  0.7553  0.5178
 
              Baa    -0.0129    -6.868    -2.451    -2.291  0.3641  0.3113  0.8778
    40 H(1)   Bbb    -0.0062    -3.282    -1.171    -1.095  0.9309 -0.0926 -0.3533
              Bcc     0.0190    10.150     3.622     3.386 -0.0287  0.9458 -0.3235
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  2 20:56:45 2021, MaxMem=  4294967296 cpu:        35.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Mon Aug  2 20:57:12 2021, MaxMem=  4294967296 cpu:       413.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 20:57:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 21:07:10 2021, MaxMem=  4294967296 cpu:      9536.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.06568090D+00-4.45807011D+00 2.88713680D-01
 Polarizability= 2.39466967D+02-5.94170030D+00 2.12214525D+02
                 7.39691449D+00-1.20297226D+00 1.97492234D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001401935    0.000169254   -0.001039471
      2        6           0.000153941    0.000227049   -0.000269357
      3        6          -0.000096229    0.000057586    0.000115183
      4        1           0.000011263   -0.000011396   -0.000033695
      5        1          -0.000032339   -0.000028669    0.000024258
      6        1           0.000042000    0.000012520    0.000014154
      7        6           0.000029792    0.000028825   -0.000134212
      8        1           0.000001024    0.000008325    0.000025375
      9        1           0.000029922   -0.000007812    0.000062543
     10        1          -0.000036043   -0.000004057   -0.000001914
     11        6          -0.019439008   -0.001659411   -0.010278046
     12        8           0.028594402    0.001770052    0.007736484
     13        7           0.000045361   -0.000383677    0.000448002
     14        1          -0.000278995   -0.000055397    0.000062120
     15        1           0.000196496    0.000172104    0.000099864
     16       29          -0.000575666   -0.000422183   -0.001179925
     17        1          -0.000061302    0.000212270   -0.000650121
     18        1          -0.000014003    0.000074570    0.000029861
     19        1           0.000036984    0.000010505   -0.000089607
     20        6          -0.000168792   -0.000199254    0.000243019
     21        6          -0.000169594    0.000016402   -0.000317502
     22        1           0.000212973   -0.000048485   -0.000005632
     23        6           0.000376858    0.000288849    0.000191308
     24        1          -0.000134574    0.000334892    0.000216044
     25        8           0.000208162   -0.000042644    0.000292128
     26        6          -0.000122985   -0.000401703    0.000483018
     27        1          -0.000023061   -0.000068875    0.000016971
     28        7           0.000289254   -0.000031496    0.000211174
     29        6           0.000055302   -0.000641499    0.000034723
     30        8          -0.000827886    0.000893425   -0.000529928
     31        1           0.000017029   -0.000015222    0.000002786
     32        1          -0.000132869   -0.000080883   -0.000094200
     33       17           0.000303109    0.000153096    0.000385628
     34        1           0.000036225   -0.000224964   -0.000045303
     35        1          -0.000148594   -0.000114514   -0.000030395
     36        8          -0.007400238   -0.000091519    0.004279733
     37        1          -0.000275138    0.000018686   -0.000482968
     38        1           0.000708840    0.000183605    0.000087364
     39        1           0.000076848   -0.000222533    0.000073310
     40        1          -0.000086535    0.000124176    0.000047229
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028594402 RMS     0.003477415
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 21:07:10 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.029643404 RMS     0.002072526
 Search for a local minimum.
 Step number   1 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20725D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00123  -0.00046   0.00120   0.00185   0.00195
     Eigenvalues ---    0.00197   0.00277   0.00282   0.00297   0.00498
     Eigenvalues ---    0.00651   0.00814   0.00974   0.01436   0.01906
     Eigenvalues ---    0.02033   0.02174   0.02349   0.02996   0.03577
     Eigenvalues ---    0.03684   0.03784   0.03809   0.04065   0.04186
     Eigenvalues ---    0.04365   0.04497   0.04555   0.04593   0.04685
     Eigenvalues ---    0.04743   0.04763   0.04807   0.04822   0.04856
     Eigenvalues ---    0.04863   0.04986   0.04995   0.05014   0.05051
     Eigenvalues ---    0.05315   0.05557   0.05924   0.05998   0.06119
     Eigenvalues ---    0.06219   0.07093   0.08397   0.08885   0.09551
     Eigenvalues ---    0.10831   0.12590   0.12666   0.12896   0.12949
     Eigenvalues ---    0.13144   0.13504   0.13640   0.13906   0.14544
     Eigenvalues ---    0.15217   0.15251   0.15577   0.15619   0.16091
     Eigenvalues ---    0.16153   0.16992   0.17247   0.19087   0.19133
     Eigenvalues ---    0.19493   0.19662   0.20428   0.21040   0.24723
     Eigenvalues ---    0.25681   0.25830   0.27218   0.27321   0.30380
     Eigenvalues ---    0.30429   0.31556   0.31568   0.32068   0.34235
     Eigenvalues ---    0.34309   0.34792   0.34882   0.34972   0.34980
     Eigenvalues ---    0.35158   0.35204   0.35277   0.35327   0.35520
     Eigenvalues ---    0.35599   0.35790   0.36086   0.36133   0.36224
     Eigenvalues ---    0.36320   0.37250   0.38545   0.46843   0.47059
     Eigenvalues ---    0.47378   0.47537   0.49836   0.50498   0.54970
     Eigenvalues ---    0.55024   0.68459   0.81614   0.98899
 Eigenvalue     1 is  -1.23D-03 should be greater than     0.000000 Eigenvector:
                          D96       D95      D102      D101       D94
   1                   -0.27468  -0.27381  -0.26754  -0.26667  -0.24343
                          D99      D100       D98       D97      D104
   1                   -0.23714  -0.23629  -0.23627  -0.20589   0.19022
 Eigenvalue     2 is  -4.64D-04 should be greater than     0.000000 Eigenvector:
                          D18       D45       D47       D24       D52
   1                   -0.22893   0.22567   0.22499  -0.22064   0.21860
                          D16       D51       D22       D17       D49
   1                   -0.20686   0.20313  -0.19858  -0.19538   0.19172
 RFO step:  Lambda=-2.05481894D-03 EMin=-1.23345502D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.27320253 RMS(Int)=  0.01326873
 Iteration  2 RMS(Cart)=  0.03634267 RMS(Int)=  0.00114172
 Iteration  3 RMS(Cart)=  0.00044425 RMS(Int)=  0.00112870
 Iteration  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00112870
 ITry= 1 IFail=0 DXMaxC= 9.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91625  -0.00010   0.00000  -0.00176  -0.00176   2.91449
    R2        2.86171   0.00157   0.00000   0.00067   0.00067   2.86238
    R3        2.78808  -0.00009   0.00000  -0.00046  -0.00046   2.78762
    R4        2.05310  -0.00004   0.00000   0.00034   0.00034   2.05344
    R5        2.88326  -0.00001   0.00000  -0.00163  -0.00163   2.88162
    R6        2.88177  -0.00003   0.00000   0.00147   0.00147   2.88324
    R7        2.05610   0.00006   0.00000   0.00035   0.00035   2.05645
    R8        2.05405   0.00002   0.00000  -0.00144  -0.00144   2.05261
    R9        2.04986   0.00003   0.00000   0.00021   0.00021   2.05007
   R10        2.05272   0.00002   0.00000  -0.00065  -0.00065   2.05207
   R11        2.05263   0.00001   0.00000   0.00010   0.00010   2.05272
   R12        2.04651   0.00005   0.00000   0.00057   0.00057   2.04709
   R13        2.05115   0.00003   0.00000  -0.00001  -0.00001   2.05114
   R14        2.24828   0.02964   0.00000   0.03011   0.03011   2.27839
   R15        2.46325   0.00832   0.00000   0.00840   0.00840   2.47165
   R16        1.90779   0.00001   0.00000   0.00156   0.00156   1.90935
   R17        1.90574  -0.00004   0.00000   0.00068   0.00068   1.90642
   R18        3.87501  -0.00019   0.00000  -0.01142  -0.01137   3.86364
   R19        3.91852   0.00006   0.00000   0.01335   0.01201   3.93052
   R20        3.81588  -0.00005   0.00000  -0.00283  -0.00267   3.81321
   R21        4.30454  -0.00005   0.00000   0.01310   0.01310   4.31764
   R22        2.05623   0.00000   0.00000  -0.00129  -0.00129   2.05494
   R23        2.05199   0.00000   0.00000  -0.00052  -0.00052   2.05147
   R24        2.04680   0.00000   0.00000   0.00131   0.00131   2.04811
   R25        2.88066  -0.00001   0.00000  -0.00216  -0.00216   2.87850
   R26        2.05042   0.00000   0.00000   0.00012   0.00012   2.05053
   R27        2.88316   0.00000   0.00000  -0.00051  -0.00051   2.88266
   R28        2.91853   0.00001   0.00000   0.00267   0.00267   2.92120
   R29        2.05488   0.00000   0.00000  -0.00018  -0.00018   2.05470
   R30        2.05232   0.00000   0.00000   0.00006   0.00006   2.05239
   R31        2.04943  -0.00001   0.00000  -0.00016  -0.00016   2.04926
   R32        2.44961   0.00032   0.00000   0.00130   0.00130   2.45090
   R33        1.81681  -0.00001   0.00000   0.00005   0.00005   1.81686
   R34        2.79213   0.00011   0.00000   0.00087   0.00036   2.79250
   R35        2.84976  -0.00003   0.00000  -0.00415  -0.00312   2.84664
   R36        2.05084  -0.00001   0.00000  -0.00320  -0.00320   2.04764
   R37        1.90617   0.00002   0.00000   0.00127   0.00127   1.90744
   R38        1.90534  -0.00001   0.00000  -0.00004  -0.00004   1.90529
   R39        2.29717   0.00112   0.00000   0.00028   0.00156   2.29873
   R40        1.81541  -0.00055   0.00000  -0.00062  -0.00062   1.81479
    A1        2.02481   0.00025   0.00000   0.01247   0.01247   2.03728
    A2        1.95951   0.00009   0.00000   0.01194   0.01192   1.97143
    A3        1.89567  -0.00015   0.00000  -0.00607  -0.00600   1.88967
    A4        1.88446  -0.00030   0.00000  -0.00715  -0.00732   1.87714
    A5        1.82612   0.00005   0.00000  -0.00631  -0.00634   1.81978
    A6        1.86217   0.00004   0.00000  -0.00781  -0.00783   1.85434
    A7        1.97042  -0.00001   0.00000   0.00896   0.00895   1.97937
    A8        1.97324  -0.00010   0.00000  -0.00774  -0.00774   1.96550
    A9        1.81272   0.00011   0.00000   0.00121   0.00120   1.81392
   A10        1.94739   0.00004   0.00000  -0.00075  -0.00074   1.94665
   A11        1.88616  -0.00003   0.00000  -0.00260  -0.00261   1.88355
   A12        1.86342   0.00000   0.00000   0.00078   0.00078   1.86420
   A13        1.97008  -0.00001   0.00000  -0.00373  -0.00373   1.96635
   A14        1.91583   0.00004   0.00000  -0.00145  -0.00145   1.91438
   A15        1.94142  -0.00003   0.00000   0.00042   0.00042   1.94184
   A16        1.86825   0.00000   0.00000   0.00119   0.00118   1.86943
   A17        1.88566   0.00001   0.00000   0.00271   0.00271   1.88837
   A18        1.87894   0.00000   0.00000   0.00115   0.00115   1.88009
   A19        1.94045   0.00000   0.00000   0.00139   0.00138   1.94184
   A20        1.95353  -0.00006   0.00000  -0.00182  -0.00182   1.95170
   A21        1.90767   0.00005   0.00000   0.00128   0.00128   1.90895
   A22        1.89138   0.00001   0.00000  -0.00024  -0.00024   1.89115
   A23        1.88198  -0.00001   0.00000  -0.00030  -0.00030   1.88167
   A24        1.88670   0.00001   0.00000  -0.00031  -0.00031   1.88639
   A25        2.14988  -0.00028   0.00000  -0.00426  -0.00427   2.14562
   A26        1.99323  -0.00241   0.00000  -0.00023  -0.00024   1.99299
   A27        2.13923   0.00268   0.00000   0.00418   0.00417   2.14340
   A28        1.91469   0.00009   0.00000   0.00519   0.00650   1.92119
   A29        1.89721   0.00005   0.00000  -0.00322  -0.00430   1.89291
   A30        1.97879  -0.00030   0.00000  -0.03022  -0.03020   1.94859
   A31        1.84789  -0.00001   0.00000   0.00679   0.00657   1.85446
   A32        1.93858   0.00022   0.00000   0.03229   0.03203   1.97060
   A33        1.88128  -0.00004   0.00000  -0.00937  -0.00987   1.87140
   A34        1.66767   0.00022   0.00000   0.05861   0.05940   1.72707
   A35        1.60179   0.00006   0.00000  -0.00455  -0.00209   1.59970
   A36        1.39268   0.00007   0.00000   0.00235   0.00312   1.39579
   A37        2.82818  -0.00023   0.00000  -0.12124  -0.12141   2.70678
   A38        1.63490  -0.00020   0.00000  -0.01366  -0.00224   1.63266
   A39        1.89074   0.00000   0.00000  -0.00042  -0.00043   1.89031
   A40        1.94408   0.00000   0.00000   0.00006   0.00006   1.94414
   A41        1.88335   0.00000   0.00000   0.00135   0.00135   1.88470
   A42        1.95682  -0.00002   0.00000  -0.00219  -0.00219   1.95463
   A43        1.88490   0.00000   0.00000  -0.00097  -0.00097   1.88393
   A44        1.90165   0.00001   0.00000   0.00226   0.00226   1.90391
   A45        1.86530   0.00004   0.00000   0.00590   0.00590   1.87119
   A46        1.89655   0.00004   0.00000   0.00068   0.00067   1.89722
   A47        1.80708   0.00003   0.00000   0.00285   0.00286   1.80994
   A48        1.94564   0.00000   0.00000   0.00204   0.00200   1.94764
   A49        1.97636  -0.00003   0.00000  -0.00442  -0.00443   1.97193
   A50        1.96328  -0.00006   0.00000  -0.00606  -0.00606   1.95722
   A51        1.94288  -0.00004   0.00000  -0.00288  -0.00289   1.93999
   A52        1.97315  -0.00003   0.00000  -0.00434  -0.00435   1.96880
   A53        1.91289   0.00004   0.00000   0.00204   0.00204   1.91493
   A54        1.88408  -0.00003   0.00000  -0.00020  -0.00022   1.88386
   A55        1.87602  -0.00001   0.00000  -0.00113  -0.00113   1.87489
   A56        1.87095   0.00007   0.00000   0.00697   0.00698   1.87793
   A57        1.93005   0.00002   0.00000   0.00279   0.00279   1.93284
   A58        1.95570  -0.00006   0.00000  -0.01133  -0.01029   1.94541
   A59        2.00182  -0.00011   0.00000  -0.03699  -0.03698   1.96484
   A60        1.88751   0.00006   0.00000   0.00803   0.00776   1.89527
   A61        1.87063   0.00002   0.00000   0.00268  -0.00026   1.87037
   A62        1.89638   0.00002   0.00000   0.01789   0.01787   1.91425
   A63        1.84661   0.00008   0.00000   0.02436   0.02542   1.87203
   A64        1.98170   0.00015   0.00000  -0.00945  -0.01516   1.96653
   A65        1.90030  -0.00007   0.00000   0.01697   0.01938   1.91968
   A66        1.90294   0.00002   0.00000   0.00505   0.00604   1.90898
   A67        1.91788  -0.00002   0.00000  -0.00562  -0.00381   1.91408
   A68        1.90793  -0.00011   0.00000  -0.00108   0.00064   1.90857
   A69        1.84829   0.00001   0.00000  -0.00553  -0.00649   1.84181
   A70        2.01459  -0.00005   0.00000  -0.00589  -0.00482   2.00977
   A71        2.13142   0.00020   0.00000   0.00495   0.00602   2.13744
   A72        2.13694  -0.00015   0.00000   0.00153  -0.00097   2.13596
   A73        2.04192  -0.00009   0.00000  -0.00302  -0.00651   2.03541
   A74        1.91755   0.00017   0.00000   0.00119   0.00119   1.91875
   A75        3.06035   0.00029   0.00000   0.06096   0.06251   3.12286
   A76        3.20248   0.00049   0.00000   0.12767   0.12635   3.32883
    D1       -0.88434   0.00021   0.00000   0.01869   0.01864  -0.86571
    D2        1.34713   0.00017   0.00000   0.01871   0.01864   1.36578
    D3       -2.92303   0.00019   0.00000   0.01668   0.01661  -2.90642
    D4        1.29403   0.00009   0.00000   0.02967   0.02974   1.32377
    D5       -2.75768   0.00005   0.00000   0.02970   0.02974  -2.72794
    D6       -0.74466   0.00006   0.00000   0.02766   0.02771  -0.71695
    D7       -2.93416   0.00009   0.00000   0.02327   0.02328  -2.91088
    D8       -0.70269   0.00005   0.00000   0.02329   0.02329  -0.67940
    D9        1.31034   0.00007   0.00000   0.02126   0.02126   1.33159
   D10        2.38597   0.00004   0.00000   0.07074   0.07072   2.45668
   D11       -0.79868   0.00005   0.00000   0.06301   0.06300  -0.73568
   D12        0.16960  -0.00003   0.00000   0.05102   0.05105   0.22065
   D13       -3.01505  -0.00001   0.00000   0.04329   0.04333  -2.97172
   D14       -1.80922   0.00003   0.00000   0.06586   0.06583  -1.74339
   D15        1.28932   0.00005   0.00000   0.05813   0.05811   1.34743
   D16       -0.61024   0.00002   0.00000  -0.08419  -0.08399  -0.69424
   D17        1.40284   0.00008   0.00000  -0.07505  -0.07501   1.32783
   D18       -2.78859  -0.00012   0.00000  -0.10841  -0.10863  -2.89721
   D19        1.64352   0.00018   0.00000  -0.06447  -0.06432   1.57920
   D20       -2.62659   0.00024   0.00000  -0.05533  -0.05533  -2.68191
   D21       -0.53483   0.00004   0.00000  -0.08869  -0.08895  -0.62377
   D22       -2.68503   0.00012   0.00000  -0.07863  -0.07842  -2.76345
   D23       -0.67195   0.00018   0.00000  -0.06949  -0.06943  -0.74138
   D24        1.41981  -0.00002   0.00000  -0.10285  -0.10305   1.31676
   D25       -0.91414  -0.00008   0.00000  -0.01052  -0.01051  -0.92465
   D26       -2.99667  -0.00010   0.00000  -0.00860  -0.00860  -3.00527
   D27        1.20887  -0.00010   0.00000  -0.00936  -0.00936   1.19951
   D28        3.12410   0.00003   0.00000  -0.00679  -0.00679   3.11731
   D29        1.04157   0.00001   0.00000  -0.00488  -0.00488   1.03669
   D30       -1.03607   0.00001   0.00000  -0.00563  -0.00563  -1.04171
   D31        1.08058   0.00002   0.00000  -0.00572  -0.00572   1.07485
   D32       -1.00195   0.00001   0.00000  -0.00381  -0.00382  -1.00577
   D33       -3.07960   0.00001   0.00000  -0.00457  -0.00457  -3.08417
   D34        0.90384   0.00003   0.00000   0.00241   0.00241   0.90625
   D35       -1.21415   0.00006   0.00000   0.00301   0.00301  -1.21114
   D36        2.97943   0.00005   0.00000   0.00370   0.00370   2.98313
   D37       -3.13590  -0.00003   0.00000   0.00756   0.00756  -3.12834
   D38        1.02930  -0.00001   0.00000   0.00815   0.00816   1.03745
   D39       -1.06031  -0.00002   0.00000   0.00885   0.00885  -1.05146
   D40       -1.07866  -0.00005   0.00000   0.00448   0.00447  -1.07418
   D41        3.08654  -0.00002   0.00000   0.00507   0.00507   3.09160
   D42        0.99693  -0.00003   0.00000   0.00576   0.00576   1.00269
   D43       -3.09363   0.00011   0.00000   0.01579   0.01581  -3.07782
   D44        0.00520   0.00005   0.00000   0.00788   0.00787   0.01307
   D45        2.13165   0.00031   0.00000   0.15526   0.15443   2.28608
   D46       -1.29644   0.00019   0.00000   0.04602   0.04613  -1.25031
   D47       -0.03375   0.00025   0.00000   0.14601   0.14420   0.11045
   D48        2.82135   0.00012   0.00000   0.03677   0.03590   2.85724
   D49       -2.05073   0.00017   0.00000   0.12586   0.12461  -1.92611
   D50        0.80438   0.00004   0.00000   0.01662   0.01631   0.82069
   D51        2.08938   0.00019   0.00000   0.17081   0.16924   2.25862
   D52       -0.04331   0.00020   0.00000   0.18306   0.18727   0.14396
   D53       -2.06378  -0.00005   0.00000   0.12430   0.12655  -1.93723
   D54       -3.09236   0.00048   0.00000   0.01479   0.01517  -3.07720
   D55        1.04824   0.00045   0.00000   0.01600   0.01637   1.06461
   D56       -0.96065   0.00046   0.00000   0.01067   0.01007  -0.95058
   D57       -0.01166  -0.00001   0.00000  -0.11288  -0.11119  -0.12284
   D58       -2.15424  -0.00004   0.00000  -0.11167  -0.10999  -2.26423
   D59        2.12005  -0.00003   0.00000  -0.11701  -0.11628   2.00378
   D60        1.20760  -0.00017   0.00000   0.00761   0.00660   1.21419
   D61       -0.93499  -0.00020   0.00000   0.00882   0.00779  -0.92719
   D62       -2.94388  -0.00019   0.00000   0.00348   0.00150  -2.94238
   D63       -0.01477  -0.00010   0.00000   0.02805   0.02680   0.01203
   D64       -2.86209   0.00009   0.00000   0.15456   0.15561  -2.70648
   D65       -1.08790  -0.00005   0.00000   0.00783   0.00784  -1.08006
   D66        3.12531  -0.00012   0.00000   0.00225   0.00224   3.12755
   D67        0.89054  -0.00001   0.00000   0.01251   0.01252   0.90306
   D68        3.07321  -0.00005   0.00000   0.00989   0.00990   3.08311
   D69        1.00324  -0.00011   0.00000   0.00431   0.00430   1.00754
   D70       -1.23153  -0.00001   0.00000   0.01457   0.01457  -1.21695
   D71        0.98777  -0.00005   0.00000   0.01098   0.01099   0.99876
   D72       -1.08221  -0.00011   0.00000   0.00540   0.00539  -1.07682
   D73        2.96621  -0.00001   0.00000   0.01566   0.01566   2.98188
   D74        3.11621   0.00013   0.00000   0.05270   0.05271  -3.11426
   D75        0.99198   0.00022   0.00000   0.05824   0.05823   1.05021
   D76       -1.09393   0.00012   0.00000   0.05082   0.05082  -1.04312
   D77       -1.11578   0.00020   0.00000   0.06154   0.06154  -1.05424
   D78        3.04317   0.00029   0.00000   0.06707   0.06707   3.11024
   D79        0.95726   0.00019   0.00000   0.05965   0.05965   1.01691
   D80        1.12598   0.00011   0.00000   0.05218   0.05219   1.17816
   D81       -0.99826   0.00019   0.00000   0.05772   0.05771  -0.94055
   D82       -3.08417   0.00010   0.00000   0.05030   0.05029  -3.03387
   D83       -0.89131   0.00042   0.00000   0.04016   0.03961  -0.85170
   D84       -3.02904   0.00053   0.00000   0.07426   0.07496  -2.95408
   D85        1.19841   0.00045   0.00000   0.06068   0.06053   1.25894
   D86       -2.90472   0.00037   0.00000   0.03357   0.03303  -2.87169
   D87        1.24074   0.00048   0.00000   0.06767   0.06838   1.30912
   D88       -0.81499   0.00040   0.00000   0.05408   0.05395  -0.76104
   D89        1.15290   0.00045   0.00000   0.03972   0.03916   1.19206
   D90       -0.98483   0.00056   0.00000   0.07382   0.07451  -0.91032
   D91       -3.04056   0.00048   0.00000   0.06024   0.06008  -2.98048
   D92       -3.12192  -0.00008   0.00000  -0.03243  -0.03284   3.12843
   D93       -0.00340   0.00006   0.00000  -0.00387  -0.00346  -0.00686
   D94       -2.18061   0.00027   0.00000   0.21538   0.21449  -1.96612
   D95       -0.04775   0.00028   0.00000   0.22659   0.22615   0.17840
   D96        1.97363   0.00022   0.00000   0.21614   0.21658   2.19022
   D97        0.03003   0.00010   0.00000   0.16225   0.16085   0.19088
   D98        2.16289   0.00011   0.00000   0.17345   0.17251   2.33540
   D99       -2.09891   0.00005   0.00000   0.16301   0.16294  -1.93597
   D100       2.01805   0.00022   0.00000   0.20066   0.19950   2.21755
   D101      -2.13227   0.00022   0.00000   0.21186   0.21116  -1.92111
   D102      -0.11089   0.00016   0.00000   0.20142   0.20160   0.09070
   D103      -1.02839  -0.00019   0.00000  -0.16578  -0.16556  -1.19395
   D104       2.13636  -0.00034   0.00000  -0.19450  -0.19502   1.94134
   D105       3.07172  -0.00005   0.00000  -0.12716  -0.12750   2.94422
   D106      -0.04671  -0.00020   0.00000  -0.15587  -0.15696  -0.20367
   D107       1.05038  -0.00012   0.00000  -0.16059  -0.16061   0.88977
   D108      -2.06805  -0.00027   0.00000  -0.18930  -0.19007  -2.25812
   D109      -3.07684   0.00005   0.00000   0.03734   0.03759  -3.03925
   D110       0.04006   0.00020   0.00000   0.06782   0.06905   0.10910
         Item               Value     Threshold  Converged?
 Maximum Force            0.029643     0.000450     NO 
 RMS     Force            0.002073     0.000300     NO 
 Maximum Displacement     0.980716     0.001800     NO 
 RMS     Displacement     0.282276     0.001200     NO 
 Predicted change in Energy=-1.940348D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 21:07:12 2021, MaxMem=  4294967296 cpu:        29.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.710716   -0.161256   -0.368514
      2          6           0       -3.942548   -1.040854   -0.664370
      3          6           0       -3.904910   -2.392775    0.040031
      4          1           0       -2.984815   -2.938021   -0.149564
      5          1           0       -4.721893   -3.012356   -0.314318
      6          1           0       -4.017210   -2.280310    1.114245
      7          6           0       -5.258611   -0.312530   -0.408611
      8          1           0       -5.285978    0.643770   -0.923094
      9          1           0       -5.422817   -0.136487    0.647573
     10          1           0       -6.081454   -0.914004   -0.781822
     11          6           0       -2.326550    0.005597    1.087132
     12          8           0       -1.181887    0.019510    1.465541
     13          7           0       -1.505218   -0.594753   -1.099886
     14          1           0       -1.452690   -1.603659   -1.114857
     15          1           0       -1.592605   -0.302271   -2.061426
     16         29           0        0.185321    0.279162   -0.352530
     17          1           0        3.632225   -2.308488   -0.984792
     18          1           0        5.206071   -2.152752    0.920908
     19          1           0        5.510667   -0.464354    0.535110
     20          6           0        5.202030   -1.417661    0.122074
     21          6           0        3.837015   -1.333618   -0.548686
     22          1           0        4.048793    0.701424   -1.269791
     23          6           0        3.820647   -0.287825   -1.659094
     24          1           0        2.864794   -0.233230   -2.171856
     25          8           0        3.604892    0.609007    1.771418
     26          6           0        2.681187   -1.132684    0.457932
     27          1           0        5.940942   -1.718188   -0.613539
     28          7           0        1.369921   -1.419615   -0.160068
     29          6           0        2.620887    0.272931    0.996242
     30          8           0        1.717812    1.038925    0.717985
     31          1           0        3.509314    1.518493    2.068184
     32          1           0        4.576322   -0.527853   -2.398904
     33         17           0       -0.400265    2.309515   -1.221469
     34          1           0       -3.885151   -1.220062   -1.736206
     35          1           0       -2.924471    0.849096   -0.706545
     36          8           0       -3.341040    0.193361    1.891039
     37          1           0       -3.026174    0.347917    2.785041
     38          1           0        2.839266   -1.793648    1.301883
     39          1           0        1.506694   -1.849039   -1.063244
     40          1           0        0.882402   -2.106337    0.394261
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542282   0.000000
     3  C    2.563724   1.524889   0.000000
     4  H    2.798838   2.186669   1.086192   0.000000
     5  H    3.489490   2.148659   1.084853   1.746456   0.000000
     6  H    2.897566   2.169169   1.085908   1.759442   1.753072
     7  C    2.552697   1.525743   2.522143   3.482881   2.754273
     8  H    2.754559   2.170184   3.472112   4.326999   3.749140
     9  H    2.896297   2.174918   2.786393   3.798404   3.112419
    10  H    3.478408   2.145880   2.756728   3.753074   2.543629
    11  C    1.514705   2.602743   3.056113   3.260003   4.099972
    12  O    2.394526   3.644468   3.907179   3.821793   4.989163
    13  N    1.475144   2.515802   3.207929   2.929714   4.099868
    14  H    2.054308   2.592119   2.823092   2.249382   3.648695
    15  H    2.033718   2.831873   3.759399   3.541277   4.493261
    16  Cu   2.929378   4.344997   4.901361   4.521198   5.909002
    17  H    6.724828   7.686791   7.606955   6.699189   8.410485
    18  H    8.264634   9.351291   9.156611   8.297781  10.041373
    19  H    8.276445   9.546433   9.623772   8.874741  10.579183
    20  C    8.026879   9.186065   9.159363   8.331249  10.060703
    21  C    6.654298   7.785929   7.836185   7.019314   8.725136
    22  H    6.873680   8.201439   8.634297   7.998256   9.572357
    23  C    6.658853   7.862807   8.185479   7.457650   9.066779
    24  H    5.860336   7.018880   7.442107   6.754516   8.290464
    25  O    6.712639   8.100553   8.270763   7.726307   9.316647
    26  C    5.540695   6.718769   6.718566   5.977614   7.676922
    27  H    8.794047   9.906803   9.890552   9.020666  10.745253
    28  N    4.275338   5.349777   5.367580   4.611875   6.298477
    29  C    5.520604   6.896546   7.113814   6.561020   8.150282
    30  O    4.715165   6.186766   6.622023   6.219602   7.677782
    31  H    6.888238   8.339506   8.624507   8.182459   9.693176
    32  H    7.573494   8.708785   9.019846   8.248590   9.847591
    33  Cl   3.488614   4.907453   5.998786   5.946891   6.915323
    34  H    2.090681   1.088229   2.128535   2.505877   2.436025
    35  H    1.086632   2.147131   3.468193   3.828332   4.277310
    36  O    2.372476   2.900899   3.229904   3.754532   4.128798
    37  H    3.209935   3.829734   3.977266   4.405792   4.875748
    38  H    6.021398   7.101117   6.887317   6.110336   7.827418
    39  H    4.595412   5.523269   5.549623   4.711087   6.380399
    40  H    4.156400   5.053325   4.808937   3.992845   5.721108
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.780706   0.000000
     8  H    3.782957   1.086255   0.000000
     9  H    2.605665   1.083272   1.759124   0.000000
    10  H    3.118167   1.085416   1.754821   1.755422   0.000000
    11  C    2.843314   3.306877   3.634073   3.130538   4.293944
    12  O    3.667647   4.499153   4.789450   4.321908   5.470635
    13  N    3.748810   3.826941   3.982379   4.314070   4.598372
    14  H    3.464608   4.080543   4.447674   4.584829   4.691693
    15  H    4.458277   4.021381   3.978919   4.694324   4.707586
    16  Cu   5.134549   5.476281   5.513039   5.711758   6.393779
    17  H    7.932251   9.130324   9.394359   9.453887   9.815363
    18  H    9.226188  10.708109  11.013807  10.821889  11.482247
    19  H    9.716662  10.811615  10.950883  10.938976  11.675348
    20  C    9.312516  10.532234  10.739655  10.714706  11.330830
    21  C    8.083960   9.153833   9.342336   9.413216   9.930078
    22  H    8.923831   9.401995   9.341384   9.699988  10.269840
    23  C    8.549469   9.165002   9.183691   9.528129   9.960588
    24  H    7.896263   8.312943   8.292383   8.754600   9.079151
    25  O    8.177803   9.174064   9.290273   9.127887  10.132319
    26  C    6.827613   8.028944   8.278812   8.167205   8.852609
    27  H   10.122549  11.289281  11.476864  11.542408  12.050437
    28  N    5.602307   6.724943   7.010047   6.959884   7.494345
    29  C    7.113177   8.025140   8.144930   8.061660   8.961086
    30  O    6.638134   7.194869   7.204329   7.237067   8.178747
    31  H    8.484660   9.293205   9.331133   9.194566  10.296718
    32  H    9.447863  10.036610  10.040701  10.460256  10.786670
    33  Cl   6.293197   5.580267   5.170486   5.890863   6.546775
    34  H    3.044115   2.114833   2.469279   3.036602   2.414180
    35  H    3.781869   2.624185   2.380287   3.007780   3.616729
    36  O    2.679489   3.036675   3.450361   2.447203   3.985011
    37  H    3.268224   3.952136   4.352529   3.247663   4.863095
    38  H    6.876286   8.408039   8.769898   8.452001   9.202980
    39  H    5.953231   6.968412   7.236997   7.340153   7.650717
    40  H    4.955284   6.447820   6.880946   6.610617   7.162410
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205670   0.000000
    13  N    2.412065   2.657683   0.000000
    14  H    2.863930   3.060468   1.010383   0.000000
    15  H    3.247596   3.565352   1.008832   1.615296   0.000000
    16  Cu   2.908086   2.289555   2.044552   2.609452   2.533656
    17  H    6.719737   5.882124   5.416960   5.135179   5.699377
    18  H    7.837505   6.769147   7.179997   6.984622   7.651182
    19  H    7.870677   6.774224   7.205057   7.246292   7.564704
    20  C    7.722469   6.680177   6.867135   6.771255   7.223492
    21  C    6.516052   5.574715   5.421180   5.326767   5.729994
    22  H    6.832588   5.941975   5.705784   5.966886   5.784415
    23  C    6.739132   5.906196   5.363931   5.462207   5.428202
    24  H    6.134174   5.447032   4.514069   4.651450   4.459301
    25  O    6.001197   4.832631   5.983866   6.229416   6.521894
    26  C    5.173877   4.155258   4.499128   4.447968   5.030114
    27  H    8.614821   7.620818   7.546121   7.411494   7.800995
    28  N    4.153389   3.350435   3.135295   2.985403   3.693262
    29  C    4.955488   3.839994   4.708648   4.957052   5.237720
    30  O    4.190574   3.163275   4.044933   4.516044   4.525793
    31  H    6.108079   4.961602   6.296666   6.670912   6.811640
    32  H    7.751559   6.956329   6.219088   6.257406   6.182268
    33  Cl   3.787909   3.615948   3.109739   4.053627   2.991426
    34  H    3.450031   4.369823   2.541652   2.539702   2.490758
    35  H    2.070333   2.905645   2.062450   2.889441   2.221535
    36  O    1.307941   2.207535   3.596803   3.978763   4.350248
    37  H    1.868034   2.291358   4.277218   4.636130   5.095695
    38  H    5.474401   4.414069   5.106895   4.929261   5.759994
    39  H    4.770488   4.136992   3.262849   2.969988   3.604790
    40  H    3.903551   3.150897   3.196574   2.825381   3.925648
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.356241   0.000000
    18  H    5.722217   2.476476   0.000000
    19  H    5.449773   3.039650   1.758495   0.000000
    20  C    5.317126   2.117312   1.085592   1.083813   0.000000
    21  C    3.996799   1.087428   2.169102   2.175165   1.523237
    22  H    3.993255   3.051938   3.779520   2.598804   2.785277
    23  C    3.904380   2.138520   3.471853   2.775222   2.521371
    24  H    3.279034   2.510930   4.327971   3.792325   3.482480
    25  O    4.038987   4.013629   3.303703   2.512477   3.062445
    26  C    2.979849   2.090082   2.762232   2.908364   2.559036
    27  H    6.097926   2.411733   1.755964   1.754032   1.085096
    28  N    2.079943   2.566766   4.052412   4.305993   3.842482
    29  C    2.784099   3.407496   3.545812   3.017790   3.206957
    30  O    2.017863   4.215401   4.732433   4.083998   4.304614
    31  H    4.294732   4.897096   4.203958   3.207400   3.908150
    32  H    4.911192   2.462051   3.749404   3.079849   2.745651
    33  Cl   2.284797   6.135385   7.478810   6.761585   6.861681
    34  H    4.553128   7.632839   9.517377   9.695945   9.277343
    35  H    3.181346   7.282721   8.818470   8.626611   8.477312
    36  O    4.180452   7.947080   8.916193   8.979078   8.871791
    37  H    4.490298   8.099531   8.803305   8.865643   8.826777
    38  H    3.751939   2.474414   2.424017   3.080803   2.667577
    39  H    2.603916   2.176036   4.208858   4.528122   3.904686
    40  H    2.595038   3.082885   4.355872   4.912920   4.382642
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169386   0.000000
    23  C    1.525436   1.087299   0.000000
    24  H    2.188777   1.757598   1.086076   0.000000
    25  O    3.034890   3.074824   3.552362   4.099576   0.000000
    26  C    1.545831   2.866937   2.548325   2.785411   2.368959
    27  H    2.139769   3.140927   2.763110   3.754483   4.069519
    28  N    2.498994   3.592582   3.087732   2.772985   3.583440
    29  C    2.539049   2.712458   2.967269   3.217536   1.296962
    30  O    3.424096   3.081985   3.439867   3.359334   2.203547
    31  H    3.884576   3.478608   4.153591   4.632697   0.961441
    32  H    2.149218   1.750515   1.084424   1.751480   4.430317
    33  Cl   5.628463   4.731005   4.975318   4.246103   5.281135
    34  H    7.813766   8.176620   7.762367   6.835596   8.470517
    35  H    7.106817   6.997533   6.906270   6.069115   6.987885
    36  O    7.733588   8.053483   8.007793   7.429768   6.959385
    37  H    7.813108   8.162217   8.187397   7.720884   6.713169
    38  H    2.152147   3.781778   3.463813   3.808204   2.565034
    39  H    2.441480   3.606909   2.854262   2.384176   4.298807
    40  H    3.196245   4.547375   4.019520   3.744778   4.084313
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480930   0.000000
    28  N    1.477725   4.603153   0.000000
    29  C    1.506375   4.192698   2.401392   0.000000
    30  O    2.389896   5.216268   2.633710   1.216437   0.000000
    31  H    3.210521   4.855982   4.263166   1.868097   2.294014
    32  H    3.481217   2.542954   4.011064   3.999000   4.510085
    33  Cl   4.915737   7.536769   4.262222   4.265358   3.140403
    34  H    6.923775   9.902556   5.489973   7.212755   6.520680
    35  H    6.058619   9.230122   4.887483   5.829447   4.859642
    36  O    6.330829   9.802149   5.385339   6.029226   5.261465
    37  H    6.338894   9.809603   5.578843   5.924080   5.220691
    38  H    1.083566   3.646221   2.106223   2.100442   3.101946
    39  H    2.050994   4.458914   1.009376   3.160011   3.399660
    40  H    2.046382   5.172538   1.008237   3.007595   3.270379
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.028013   0.000000
    33  Cl   5.170333   5.848370   0.000000
    34  H    8.755065   8.515565   4.986712   0.000000
    35  H    7.038523   7.811656   2.961348   2.502903   0.000000
    36  O    6.979591   9.033735   4.776397   3.930741   2.711265
    37  H    6.678078   9.243279   5.176426   4.861900   3.528838
    38  H    3.465034   4.279652   5.804982   7.401133   6.651207
    39  H    5.015635   3.598908   4.577674   5.469961   5.200230
    40  H    4.779338   4.892691   4.873968   5.296596   4.943545
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960348   0.000000
    38  H    6.518550   6.417900   0.000000
    39  H    6.033217   6.338991   2.715261   0.000000
    40  H    5.036508   5.197706   2.179649   1.606320   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.730754    0.023119   -0.329761
      2          6           0       -3.967177   -0.787804   -0.768276
      3          6           0       -3.932537   -2.241380   -0.308709
      4          1           0       -3.015335   -2.748678   -0.593669
      5          1           0       -4.753270   -2.787490   -0.761551
      6          1           0       -4.040592   -2.316210    0.769216
      7          6           0       -5.279367   -0.110309   -0.384804
      8          1           0       -5.304670    0.920708   -0.725852
      9          1           0       -5.439132   -0.119225    0.686585
     10          1           0       -6.105952   -0.635300   -0.853065
     11          6           0       -2.340785   -0.065861    1.131176
     12          8           0       -1.194748   -0.121543    1.501498
     13          7           0       -1.529609   -0.281287   -1.130160
     14          1           0       -1.481226   -1.272538   -1.319780
     15          1           0       -1.619199    0.173542   -2.026178
     16         29           0        0.167084    0.444320   -0.249865
     17          1           0        3.601218   -2.006438   -1.334921
     18          1           0        5.182391   -2.188307    0.562379
     19          1           0        5.492468   -0.459653    0.473422
     20          6           0        5.178514   -1.326007   -0.097116
     21          6           0        3.811494   -1.122489   -0.737496
     22          1           0        4.028977    1.005937   -1.096299
     23          6           0        3.795452    0.099804   -1.650020
     24          1           0        2.838025    0.245580   -2.141594
     25          8           0        3.595431    0.389901    1.884822
     26          6           0        2.660047   -1.094954    0.293525
     27          1           0        5.913603   -1.497139   -0.876726
     28          7           0        1.345458   -1.266122   -0.359337
     29          6           0        2.607345    0.196434    1.067285
     30          8           0        1.706408    1.002086    0.929605
     31          1           0        3.504588    1.234592    2.334947
     32          1           0        4.547534   -0.011073   -2.423360
     33         17           0       -0.413326    2.596420   -0.751753
     34          1           0       -3.914286   -0.778935   -1.855182
     35          1           0       -2.941601    1.077454   -0.486888
     36          8           0       -3.351664   -0.016680    1.959677
     37          1           0       -3.033024   -0.020300    2.865615
     38          1           0        2.818420   -1.892580    1.009644
     39          1           0        1.477303   -1.533157   -1.323779
     40          1           0        0.857116   -2.036790    0.069772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6363803      0.1734546      0.1664134
 Leave Link  202 at Mon Aug  2 21:07:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2162.4206912493 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2782
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    368.625 Ang**2
 GePol: Cavity volume                                =    400.683 Ang**3
 Leave Link  301 at Mon Aug  2 21:07:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.24D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   598   598   598 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 21:07:14 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 21:07:14 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997795   -0.066143    0.001801    0.005169 Ang=  -7.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75781530250    
 Leave Link  401 at Mon Aug  2 21:07:22 2021, MaxMem=  4294967296 cpu:       118.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23218572.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2752.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.25D-15 for   1641    144.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2752.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.36D-12 for   2045   2030.
 E= -2904.92367290588    
 DIIS: error= 1.10D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.92367290588     IErMin= 1 ErrMin= 1.10D-02
 ErrMax= 1.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-01 BMatP= 4.80D-01
 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.04D-03 MaxDP=9.12D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.97D-03    CP:  1.04D+00
 E= -2903.66952139501     Delta-E=        1.254151510867 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.92367290588     IErMin= 1 ErrMin= 1.10D-02
 ErrMax= 6.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+01 BMatP= 4.80D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D+00 0.295D-01
 Coeff:      0.971D+00 0.295D-01
 Gap=     0.524 Goal=   None    Shift=    0.000
 Gap=     0.401 Goal=   None    Shift=    0.000
 RMSDP=2.87D-02 MaxDP=9.28D+00 DE= 1.25D+00 OVMax= 2.02D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.63D-03    CP:  1.11D+00  4.14D-01
 E= -2905.09435512749     Delta-E=       -1.424833732472 Rises=F Damp=F
 DIIS: error= 4.21D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09435512749     IErMin= 3 ErrMin= 4.21D-03
 ErrMax= 4.21D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-02 BMatP= 4.80D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-01 0.439D-01 0.101D+01
 Coeff:     -0.532D-01 0.439D-01 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=9.32D-04 MaxDP=1.39D-01 DE=-1.42D+00 OVMax= 1.86D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.01D-04    CP:  1.09D+00  4.40D-01  9.72D-01
 E= -2905.10168186735     Delta-E=       -0.007326739866 Rises=F Damp=F
 DIIS: error= 2.03D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10168186735     IErMin= 4 ErrMin= 2.03D-03
 ErrMax= 2.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-02 BMatP= 5.19D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-01 0.701D-02 0.418D+00 0.624D+00
 Coeff:     -0.488D-01 0.701D-02 0.418D+00 0.624D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.89D-04 MaxDP=2.21D-01 DE=-7.33D-03 OVMax= 6.93D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.31D-04    CP:  1.11D+00  4.50D-01  1.03D+00  8.97D-01
 E= -2905.10310402100     Delta-E=       -0.001422153645 Rises=F Damp=F
 DIIS: error= 4.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10310402100     IErMin= 5 ErrMin= 4.11D-04
 ErrMax= 4.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.27D-04 BMatP= 1.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01-0.217D-02 0.904D-01 0.240D+00 0.686D+00
 Coeff:     -0.148D-01-0.217D-02 0.904D-01 0.240D+00 0.686D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=2.28D-02 DE=-1.42D-03 OVMax= 3.77D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.96D-05    CP:  1.11D+00  4.47D-01  1.02D+00  8.95D-01  8.65D-01
 E= -2905.10329508463     Delta-E=       -0.000191063637 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10329508463     IErMin= 6 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-04 BMatP= 9.27D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-02-0.114D-02-0.198D-03 0.263D-01 0.274D+00 0.703D+00
 Coeff:     -0.232D-02-0.114D-02-0.198D-03 0.263D-01 0.274D+00 0.703D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.61D-05 MaxDP=1.03D-02 DE=-1.91D-04 OVMax= 1.81D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.91D-05    CP:  1.11D+00  4.46D-01  1.02D+00  8.96D-01  9.13D-01
                    CP:  1.10D+00
 E= -2905.10333117997     Delta-E=       -0.000036095334 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10333117997     IErMin= 7 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-05 BMatP= 1.22D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.494D-04-0.146D-01-0.268D-01 0.617D-02 0.312D+00
 Coeff-Com:  0.722D+00
 Coeff:      0.110D-02-0.494D-04-0.146D-01-0.268D-01 0.617D-02 0.312D+00
 Coeff:      0.722D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=7.31D-03 DE=-3.61D-05 OVMax= 1.83D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.11D+00  4.47D-01  1.02D+00  8.97D-01  9.42D-01
                    CP:  1.18D+00  8.91D-01
 E= -2905.10334886946     Delta-E=       -0.000017689496 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10334886946     IErMin= 8 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.65D-06 BMatP= 2.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-03 0.686D-04-0.143D-02-0.302D-02-0.386D-01-0.923D-01
 Coeff-Com:  0.352D-01 0.110D+01
 Coeff:      0.509D-03 0.686D-04-0.143D-02-0.302D-02-0.386D-01-0.923D-01
 Coeff:      0.352D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=3.91D-03 DE=-1.77D-05 OVMax= 2.37D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.02D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.96D-01  9.26D-01
                    CP:  1.25D+00  9.64D-01  1.46D+00
 E= -2905.10336376800     Delta-E=       -0.000014898533 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10336376800     IErMin= 9 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.34D-06 BMatP= 8.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-03 0.339D-04 0.873D-02 0.113D-01-0.141D-01-0.182D+00
 Coeff-Com: -0.363D+00 0.153D+00 0.139D+01
 Coeff:     -0.581D-03 0.339D-04 0.873D-02 0.113D-01-0.141D-01-0.182D+00
 Coeff:     -0.363D+00 0.153D+00 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=2.01D-03 DE=-1.49D-05 OVMax= 3.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.63D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.92D-01  9.27D-01
                    CP:  1.30D+00  1.05D+00  1.96D+00  1.90D+00
 E= -2905.10338199965     Delta-E=       -0.000018231654 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10338199965     IErMin=10 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-06 BMatP= 6.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-03-0.304D-04 0.220D-02-0.192D-02 0.337D-01 0.982D-01
 Coeff-Com: -0.381D-01-0.120D+01 0.112D+00 0.200D+01
 Coeff:     -0.475D-03-0.304D-04 0.220D-02-0.192D-02 0.337D-01 0.982D-01
 Coeff:     -0.381D-01-0.120D+01 0.112D+00 0.200D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=2.91D-03 DE=-1.82D-05 OVMax= 6.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.75D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.86D-01  9.17D-01
                    CP:  1.37D+00  1.05D+00  2.81D+00  3.00D+00  2.50D+00
 E= -2905.10340394926     Delta-E=       -0.000021949611 Rises=F Damp=F
 DIIS: error= 5.72D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10340394926     IErMin=11 ErrMin= 5.72D-05
 ErrMax= 5.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-06 BMatP= 4.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.253D-04-0.562D-02-0.157D-02 0.313D-01 0.135D+00
 Coeff-Com:  0.174D+00-0.450D+00-0.875D+00 0.774D+00 0.122D+01
 Coeff:      0.138D-03-0.253D-04-0.562D-02-0.157D-02 0.313D-01 0.135D+00
 Coeff:      0.174D+00-0.450D+00-0.875D+00 0.774D+00 0.122D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.75D-03 DE=-2.19D-05 OVMax= 4.67D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.89D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.12D-01
                    CP:  1.38D+00  1.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00
 E= -2905.10341146033     Delta-E=       -0.000007511074 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10341146033     IErMin=12 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-03-0.378D-05-0.469D-02-0.292D-03 0.106D-01 0.596D-01
 Coeff-Com:  0.124D+00 0.781D-01-0.563D+00-0.110D+00 0.581D+00 0.824D+00
 Coeff:      0.281D-03-0.378D-05-0.469D-02-0.292D-03 0.106D-01 0.596D-01
 Coeff:      0.124D+00 0.781D-01-0.563D+00-0.110D+00 0.581D+00 0.824D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.14D-06 MaxDP=7.95D-04 DE=-7.51D-06 OVMax= 1.91D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.09D-01
                    CP:  1.39D+00  9.81D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.52D+00
 E= -2905.10341257823     Delta-E=       -0.000001117899 Rises=F Damp=F
 DIIS: error= 7.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10341257823     IErMin=13 ErrMin= 7.32D-06
 ErrMax= 7.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-08 BMatP= 5.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-04 0.538D-05-0.375D-03 0.808D-04-0.225D-02-0.602D-02
 Coeff-Com:  0.169D-02 0.778D-01 0.104D-01-0.123D+00-0.113D+00 0.220D+00
 Coeff-Com:  0.935D+00
 Coeff:      0.586D-04 0.538D-05-0.375D-03 0.808D-04-0.225D-02-0.602D-02
 Coeff:      0.169D-02 0.778D-01 0.104D-01-0.123D+00-0.113D+00 0.220D+00
 Coeff:      0.935D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=6.74D-04 DE=-1.12D-06 OVMax= 4.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.08D-01
                    CP:  1.39D+00  9.58D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.65D+00  1.18D+00
 E= -2905.10341269252     Delta-E=       -0.000000114291 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10341269252     IErMin=14 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-08 BMatP= 8.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-04 0.611D-05 0.897D-03 0.987D-04-0.284D-02-0.151D-01
 Coeff-Com: -0.290D-01 0.378D-02 0.136D+00-0.864D-02-0.195D+00-0.103D+00
 Coeff-Com:  0.440D+00 0.772D+00
 Coeff:     -0.413D-04 0.611D-05 0.897D-03 0.987D-04-0.284D-02-0.151D-01
 Coeff:     -0.290D-01 0.378D-02 0.136D+00-0.864D-02-0.195D+00-0.103D+00
 Coeff:      0.440D+00 0.772D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.65D-07 MaxDP=1.39D-04 DE=-1.14D-07 OVMax= 1.53D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.60D-07    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.08D-01
                    CP:  1.39D+00  9.58D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00  1.71D+00  1.33D+00  1.05D+00
 E= -2905.10341272455     Delta-E=       -0.000000032021 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10341272455     IErMin=15 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 3.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.544D-06 0.836D-04-0.218D-04 0.754D-03 0.162D-02
 Coeff-Com: -0.224D-02-0.242D-01 0.383D-02 0.399D-01 0.820D-02-0.593D-01
 Coeff-Com: -0.171D+00 0.720D-01 0.113D+01
 Coeff:     -0.121D-04 0.544D-06 0.836D-04-0.218D-04 0.754D-03 0.162D-02
 Coeff:     -0.224D-02-0.242D-01 0.383D-02 0.399D-01 0.820D-02-0.593D-01
 Coeff:     -0.171D+00 0.720D-01 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=1.41D-04 DE=-3.20D-08 OVMax= 8.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.07D-01
                    CP:  1.39D+00  9.53D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.73D+00  1.36D+00  1.14D+00  1.45D+00
 E= -2905.10341274596     Delta-E=       -0.000000021412 Rises=F Damp=F
 DIIS: error= 4.96D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10341274596     IErMin=16 ErrMin= 4.96D-06
 ErrMax= 4.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.23D-09 BMatP= 1.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-04-0.362D-05-0.354D-03 0.307D-04 0.114D-02 0.558D-02
 Coeff-Com:  0.115D-01 0.368D-02-0.563D-01-0.219D-02 0.824D-01 0.452D-01
 Coeff-Com: -0.201D+00-0.360D+00-0.612D-02 0.148D+01
 Coeff:      0.151D-04-0.362D-05-0.354D-03 0.307D-04 0.114D-02 0.558D-02
 Coeff:      0.115D-01 0.368D-02-0.563D-01-0.219D-02 0.824D-01 0.452D-01
 Coeff:     -0.201D+00-0.360D+00-0.612D-02 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.24D-07 MaxDP=5.28D-05 DE=-2.14D-08 OVMax= 1.40D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.08D-01
                    CP:  1.39D+00  9.52D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.74D+00  1.41D+00  1.18D+00  1.83D+00
                    CP:  1.57D+00
 E= -2905.10341276858     Delta-E=       -0.000000022626 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10341276858     IErMin=17 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.74D-09 BMatP= 7.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.165D-05-0.130D-03-0.634D-04-0.596D-03-0.874D-04
 Coeff-Com:  0.560D-02 0.237D-01-0.183D-01-0.396D-01 0.210D-01 0.573D-01
 Coeff-Com:  0.761D-01-0.152D+00-0.902D+00 0.387D+00 0.154D+01
 Coeff:      0.134D-04-0.165D-05-0.130D-03-0.634D-04-0.596D-03-0.874D-04
 Coeff:      0.560D-02 0.237D-01-0.183D-01-0.396D-01 0.210D-01 0.573D-01
 Coeff:      0.761D-01-0.152D+00-0.902D+00 0.387D+00 0.154D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.00D-07 MaxDP=7.81D-05 DE=-2.26D-08 OVMax= 1.90D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.07D-01
                    CP:  1.39D+00  9.52D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.75D+00  1.44D+00  1.18D+00  2.19D+00
                    CP:  2.52D+00  2.09D+00
 E= -2905.10341278924     Delta-E=       -0.000000020659 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10341278924     IErMin=18 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 4.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-05 0.203D-05 0.259D-03-0.157D-04-0.127D-02-0.520D-02
 Coeff-Com: -0.730D-02 0.115D-01 0.364D-01-0.217D-01-0.496D-01-0.124D-01
 Coeff-Com:  0.181D+00 0.230D+00-0.303D+00-0.103D+01 0.486D+00 0.148D+01
 Coeff:     -0.932D-05 0.203D-05 0.259D-03-0.157D-04-0.127D-02-0.520D-02
 Coeff:     -0.730D-02 0.115D-01 0.364D-01-0.217D-01-0.496D-01-0.124D-01
 Coeff:      0.181D+00 0.230D+00-0.303D+00-0.103D+01 0.486D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.98D-07 MaxDP=1.09D-04 DE=-2.07D-08 OVMax= 1.98D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.08D-01
                    CP:  1.39D+00  9.50D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.75D+00  1.46D+00  1.16D+00  2.43D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00
 E= -2905.10341279928     Delta-E=       -0.000000010042 Rises=F Damp=F
 DIIS: error= 5.89D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10341279928     IErMin=19 ErrMin= 5.89D-07
 ErrMax= 5.89D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05 0.595D-06 0.517D-04-0.129D-04-0.252D-04-0.486D-03
 Coeff-Com: -0.197D-02-0.437D-02 0.774D-02 0.586D-02-0.924D-02-0.131D-01
 Coeff-Com:  0.152D-01 0.750D-01 0.152D+00-0.270D+00-0.300D+00 0.277D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.275D-05 0.595D-06 0.517D-04-0.129D-04-0.252D-04-0.486D-03
 Coeff:     -0.197D-02-0.437D-02 0.774D-02 0.586D-02-0.924D-02-0.131D-01
 Coeff:      0.152D-01 0.750D-01 0.152D+00-0.270D+00-0.300D+00 0.277D+00
 Coeff:      0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=1.90D-05 DE=-1.00D-08 OVMax= 5.82D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.66D-08    CP:  1.11D+00  4.46D-01  1.02D+00  8.85D-01  9.08D-01
                    CP:  1.39D+00  9.51D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.75D+00  1.47D+00  1.16D+00  2.44D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00  1.55D+00
 E= -2905.10341280012     Delta-E=       -0.000000000832 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10341280012     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-11 BMatP= 2.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-06-0.222D-06-0.222D-04 0.132D-04 0.185D-03 0.542D-03
 Coeff-Com:  0.426D-03-0.236D-02-0.306D-02 0.419D-02 0.489D-02-0.192D-02
 Coeff-Com: -0.246D-01-0.150D-01 0.906D-01 0.780D-01-0.162D+00-0.139D+00
 Coeff-Com:  0.337D+00 0.833D+00
 Coeff:      0.259D-06-0.222D-06-0.222D-04 0.132D-04 0.185D-03 0.542D-03
 Coeff:      0.426D-03-0.236D-02-0.306D-02 0.419D-02 0.489D-02-0.192D-02
 Coeff:     -0.246D-01-0.150D-01 0.906D-01 0.780D-01-0.162D+00-0.139D+00
 Coeff:      0.337D+00 0.833D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=7.91D-06 DE=-8.32D-10 OVMax= 1.03D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10341279999     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10341280012     IErMin=20 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-12 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-06-0.702D-05-0.186D-05 0.199D-04 0.155D-03 0.309D-03
 Coeff-Com: -0.136D-03-0.112D-02 0.354D-03 0.139D-02 0.635D-03-0.584D-02
 Coeff-Com: -0.984D-02 0.599D-03 0.436D-01 0.713D-02-0.626D-01-0.773D-01
 Coeff-Com:  0.170D+00 0.933D+00
 Coeff:      0.267D-06-0.702D-05-0.186D-05 0.199D-04 0.155D-03 0.309D-03
 Coeff:     -0.136D-03-0.112D-02 0.354D-03 0.139D-02 0.635D-03-0.584D-02
 Coeff:     -0.984D-02 0.599D-03 0.436D-01 0.713D-02-0.626D-01-0.773D-01
 Coeff:      0.170D+00 0.933D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.50D-08 MaxDP=1.12D-05 DE= 1.26D-10 OVMax= 1.71D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.00D+00
 E= -2905.10341280009     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10341280012     IErMin=19 ErrMin= 3.50D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-12 BMatP= 6.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-06 0.555D-06-0.146D-04-0.302D-04 0.404D-04 0.378D-03
 Coeff-Com:  0.201D-04-0.568D-03-0.207D-03 0.651D-03 0.135D-02-0.234D-02
 Coeff-Com: -0.159D-01 0.530D-02 0.324D-01-0.568D-03-0.873D-01-0.916D-01
 Coeff-Com:  0.350D+00 0.809D+00
 Coeff:      0.353D-06 0.555D-06-0.146D-04-0.302D-04 0.404D-04 0.378D-03
 Coeff:      0.201D-04-0.568D-03-0.207D-03 0.651D-03 0.135D-02-0.234D-02
 Coeff:     -0.159D-01 0.530D-02 0.324D-01-0.568D-03-0.873D-01-0.916D-01
 Coeff:      0.350D+00 0.809D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=3.30D-06 DE=-1.00D-10 OVMax= 3.87D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.26D-09    CP:  1.00D+00  1.27D+00
 E= -2905.10341280007     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.21D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10341280012     IErMin=20 ErrMin= 3.21D-08
 ErrMax= 3.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.22D-13 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-06-0.153D-05-0.122D-04-0.223D-04 0.351D-04 0.919D-04
 Coeff-Com: -0.102D-03-0.206D-03 0.120D-03 0.164D-02 0.160D-02-0.358D-02
 Coeff-Com: -0.921D-02 0.473D-02 0.158D-01 0.193D-02-0.698D-01-0.179D+00
 Coeff-Com:  0.166D+00 0.107D+01
 Coeff:     -0.302D-06-0.153D-05-0.122D-04-0.223D-04 0.351D-04 0.919D-04
 Coeff:     -0.102D-03-0.206D-03 0.120D-03 0.164D-02 0.160D-02-0.358D-02
 Coeff:     -0.921D-02 0.473D-02 0.158D-01 0.193D-02-0.698D-01-0.179D+00
 Coeff:      0.166D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.24D-09 MaxDP=2.22D-06 DE= 2.46D-11 OVMax= 4.71D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.32D-09    CP:  1.00D+00  1.26D+00  1.28D+00
 E= -2905.10341279994     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10341280012     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-13 BMatP= 6.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-05 0.332D-05-0.556D-05-0.513D-04-0.247D-04 0.765D-04
 Coeff-Com:  0.118D-03-0.126D-03-0.494D-03 0.204D-03 0.393D-02 0.277D-03
 Coeff-Com: -0.789D-02-0.185D-02 0.182D-01 0.316D-01-0.625D-01-0.191D+00
 Coeff-Com: -0.128D+00 0.134D+01
 Coeff:      0.214D-05 0.332D-05-0.556D-05-0.513D-04-0.247D-04 0.765D-04
 Coeff:      0.118D-03-0.126D-03-0.494D-03 0.204D-03 0.393D-02 0.277D-03
 Coeff:     -0.789D-02-0.185D-02 0.182D-01 0.316D-01-0.625D-01-0.191D+00
 Coeff:     -0.128D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.07D-09 MaxDP=1.43D-06 DE= 1.26D-10 OVMax= 5.20D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.58D-09    CP:  1.00D+00  1.25D+00  1.47D+00  1.39D+00
 E= -2905.10341279999     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10341280012     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-13 BMatP= 3.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-05 0.201D-04 0.547D-07-0.557D-04 0.235D-04 0.114D-03
 Coeff-Com: -0.448D-04-0.884D-03-0.109D-02 0.975D-03 0.553D-02-0.443D-03
 Coeff-Com: -0.876D-02-0.704D-02 0.334D-01 0.119D+00-0.469D-01-0.597D+00
 Coeff-Com: -0.311D+00 0.181D+01
 Coeff:      0.749D-05 0.201D-04 0.547D-07-0.557D-04 0.235D-04 0.114D-03
 Coeff:     -0.448D-04-0.884D-03-0.109D-02 0.975D-03 0.553D-02-0.443D-03
 Coeff:     -0.876D-02-0.704D-02 0.334D-01 0.119D+00-0.469D-01-0.597D+00
 Coeff:     -0.311D+00 0.181D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.64D-09 MaxDP=6.73D-07 DE=-4.73D-11 OVMax= 8.01D-07

 Error on total polarization charges =  0.01654
 SCF Done:  E(UBHandHLYP) =  -2905.10341280     A.U. after   25 cycles
            NFock= 25  Conv=0.36D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900708666786D+03 PE=-1.119934027492D+04 EE= 3.231107504084D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 21:19:37 2021, MaxMem=  4294967296 cpu:     11678.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13324160D+03


 **** Warning!!: The largest beta MO coefficient is  0.13250528D+03

 Leave Link  801 at Mon Aug  2 21:19:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 21:19:38 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 21:19:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 21:34:12 2021, MaxMem=  4294967296 cpu:     13903.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.61D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.36D+01 5.66D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.19D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-03 5.54D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-05 5.61D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-07 5.18D-05.
    102 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-09 4.60D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-11 4.19D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.47D-13 3.06D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.70D-15 4.51D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-16 1.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 23:00:19 2021, MaxMem=  4294967296 cpu:     82520.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Aug  2 23:00:39 2021, MaxMem=  4294967296 cpu:       305.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 23:00:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 23:10:34 2021, MaxMem=  4294967296 cpu:      9480.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.49317293D-01-4.51319838D+00 2.17277448D-02
 Polarizability= 2.41156977D+02-7.22906237D+00 2.09661037D+02
                 6.35124250D+00-7.40819080D-01 2.00064878D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000059599    0.000127298   -0.000162219
      2        6          -0.000232738    0.000174582   -0.000145024
      3        6           0.000177776    0.000108677    0.000221402
      4        1           0.000425853   -0.000097835   -0.000051746
      5        1           0.000034794   -0.000053626    0.000033630
      6        1           0.000033658   -0.000132730   -0.000008137
      7        6           0.000059505   -0.000106608   -0.000032732
      8        1           0.000063917   -0.000055314   -0.000000599
      9        1           0.000001626    0.000006748    0.000018478
     10        1          -0.000019917   -0.000015493    0.000044441
     11        6          -0.001964700    0.000007756   -0.000366643
     12        8           0.001305154    0.000006033    0.000115550
     13        7           0.000215265   -0.000092709   -0.000676459
     14        1           0.000376604    0.000546907    0.000201557
     15        1          -0.000034488   -0.000775272   -0.000018108
     16       29          -0.001543007    0.000363337    0.000735187
     17        1           0.000525333   -0.000260439   -0.000410776
     18        1           0.000067940   -0.000118183   -0.000013828
     19        1          -0.000006855    0.000100193    0.000082982
     20        6          -0.000156758   -0.000039407    0.000198574
     21        6          -0.000382163    0.000538548   -0.000430247
     22        1           0.000159868    0.000057552   -0.000309065
     23        6           0.000634918   -0.000016956   -0.000088355
     24        1           0.001129266   -0.000490669   -0.000722109
     25        8          -0.000339662   -0.000051040   -0.000203472
     26        6          -0.000232107    0.000042994    0.000023023
     27        1          -0.000013119    0.000065459    0.000067859
     28        7           0.000166586    0.000322648   -0.000741181
     29        6          -0.000211950    0.000017645    0.000382604
     30        8           0.001038224   -0.000564642    0.000667238
     31        1          -0.000005167    0.000114355   -0.000027334
     32        1          -0.000260307   -0.000052869   -0.000219610
     33       17           0.000458652   -0.000035430    0.000183704
     34        1           0.000098105    0.000014846    0.000094959
     35        1           0.000046440    0.000065514    0.000118603
     36        8          -0.000307401   -0.000020779    0.000307941
     37        1           0.000021061   -0.000084809   -0.000001429
     38        1           0.000290087   -0.000061037    0.000204444
     39        1          -0.000868864    0.000009400    0.000307597
     40        1          -0.000691830    0.000435354    0.000619300
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001964700 RMS     0.000410717
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 23:10:35 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003376064 RMS     0.000651662
 Search for a local minimum.
 Step number   2 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65166D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.17D-04 DEPred=-1.94D-03 R= 2.15D-01
 Trust test= 2.15D-01 RLast= 9.64D-01 DXMaxT set to 3.00D-01
 ITU=  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00151   0.00071   0.00144   0.00182   0.00202
     Eigenvalues ---    0.00260   0.00282   0.00299   0.00365   0.00435
     Eigenvalues ---    0.00697   0.01060   0.01395   0.01664   0.01891
     Eigenvalues ---    0.02004   0.02068   0.02900   0.03119   0.03628
     Eigenvalues ---    0.03728   0.03801   0.03874   0.04027   0.04354
     Eigenvalues ---    0.04503   0.04577   0.04636   0.04701   0.04739
     Eigenvalues ---    0.04755   0.04776   0.04834   0.04855   0.04887
     Eigenvalues ---    0.04907   0.04964   0.05000   0.05017   0.05038
     Eigenvalues ---    0.05280   0.05584   0.05875   0.05959   0.06166
     Eigenvalues ---    0.06237   0.07304   0.08408   0.08847   0.09531
     Eigenvalues ---    0.10935   0.12630   0.12641   0.12971   0.12992
     Eigenvalues ---    0.13194   0.13593   0.13708   0.14119   0.14231
     Eigenvalues ---    0.15146   0.15349   0.15548   0.15641   0.16089
     Eigenvalues ---    0.16143   0.16817   0.17506   0.18899   0.19274
     Eigenvalues ---    0.19495   0.19675   0.20859   0.20996   0.24591
     Eigenvalues ---    0.25423   0.25747   0.27322   0.27396   0.30359
     Eigenvalues ---    0.30622   0.31184   0.31646   0.32015   0.33949
     Eigenvalues ---    0.34172   0.34889   0.34901   0.35005   0.35030
     Eigenvalues ---    0.35171   0.35238   0.35313   0.35358   0.35514
     Eigenvalues ---    0.35727   0.35782   0.36102   0.36171   0.36217
     Eigenvalues ---    0.36320   0.36551   0.38455   0.46813   0.46933
     Eigenvalues ---    0.47388   0.47505   0.48521   0.50280   0.54954
     Eigenvalues ---    0.55084   0.71766   0.81080   0.89576
 Eigenvalue     1 is  -1.51D-03 should be greater than     0.000000 Eigenvector:
                          D95       D96       D94      D101      D102
   1                    0.25470   0.24860   0.24778   0.23367   0.22756
                         D100       D52      D104       D51       D64
   1                    0.22674   0.21998  -0.20347   0.20000   0.19857
 RFO step:  Lambda=-1.57879494D-03 EMin=-1.50530540D-03
 I=     1 Eig=   -1.51D-03 Dot1= -1.56D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.56D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  8.94D-05.
 Quintic linear search produced a step of -0.39907.
 Iteration  1 RMS(Cart)=  0.25176117 RMS(Int)=  0.01346009
 Iteration  2 RMS(Cart)=  0.03601616 RMS(Int)=  0.00074385
 Iteration  3 RMS(Cart)=  0.00055128 RMS(Int)=  0.00071291
 Iteration  4 RMS(Cart)=  0.00000024 RMS(Int)=  0.00071291
 ITry= 1 IFail=0 DXMaxC= 9.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91449  -0.00046   0.00070  -0.00051   0.00020   2.91469
    R2        2.86238  -0.00020  -0.00027   0.00163   0.00137   2.86375
    R3        2.78762   0.00033   0.00018  -0.00014   0.00004   2.78766
    R4        2.05344   0.00002  -0.00014   0.00049   0.00036   2.05379
    R5        2.88162   0.00025   0.00065   0.00029   0.00094   2.88257
    R6        2.88324  -0.00016  -0.00059   0.00002  -0.00056   2.88267
    R7        2.05645  -0.00009  -0.00014   0.00017   0.00003   2.05649
    R8        2.05261   0.00042   0.00058   0.00041   0.00099   2.05360
    R9        2.05007  -0.00001  -0.00008   0.00006  -0.00003   2.05005
   R10        2.05207  -0.00003   0.00026  -0.00006   0.00020   2.05227
   R11        2.05272  -0.00005  -0.00004   0.00005   0.00001   2.05274
   R12        2.04709   0.00002  -0.00023  -0.00019  -0.00042   2.04667
   R13        2.05114   0.00001   0.00000   0.00002   0.00003   2.05117
   R14        2.27839   0.00128  -0.01202  -0.00009  -0.01211   2.26628
   R15        2.47165   0.00040  -0.00335   0.00034  -0.00302   2.46863
   R16        1.90935  -0.00053  -0.00062  -0.00069  -0.00131   1.90803
   R17        1.90642  -0.00020  -0.00027   0.00007  -0.00020   1.90622
   R18        3.86364   0.00007   0.00454   0.00382   0.00837   3.87201
   R19        3.93052  -0.00051  -0.00479   0.00331  -0.00267   3.92785
   R20        3.81321   0.00048   0.00106   0.00102   0.00217   3.81538
   R21        4.31764  -0.00022  -0.00523  -0.00206  -0.00729   4.31035
   R22        2.05494   0.00030   0.00052  -0.00029   0.00022   2.05516
   R23        2.05147   0.00007   0.00021   0.00041   0.00061   2.05209
   R24        2.04811   0.00012  -0.00052  -0.00060  -0.00113   2.04698
   R25        2.87850   0.00005   0.00086   0.00158   0.00244   2.88094
   R26        2.05053  -0.00007  -0.00005   0.00006   0.00001   2.05055
   R27        2.88266   0.00061   0.00020  -0.00005   0.00015   2.88281
   R28        2.92120   0.00249  -0.00107   0.00002  -0.00104   2.92015
   R29        2.05470  -0.00002   0.00007   0.00003   0.00010   2.05480
   R30        2.05239  -0.00068  -0.00003   0.00010   0.00007   2.05246
   R31        2.04926  -0.00002   0.00006   0.00039   0.00045   2.04972
   R32        2.45090  -0.00038  -0.00052   0.00135   0.00083   2.45174
   R33        1.81686   0.00010  -0.00002  -0.00016  -0.00018   1.81668
   R34        2.79250   0.00083  -0.00015   0.00062   0.00011   2.79261
   R35        2.84664   0.00033   0.00124   0.00174   0.00397   2.85061
   R36        2.04764   0.00024   0.00128   0.00141   0.00269   2.05033
   R37        1.90744  -0.00040  -0.00051   0.00012  -0.00038   1.90706
   R38        1.90529   0.00038   0.00002  -0.00093  -0.00091   1.90438
   R39        2.29873  -0.00030  -0.00062  -0.00016   0.00032   2.29906
   R40        1.81479  -0.00001   0.00025   0.00004   0.00029   1.81508
    A1        2.03728  -0.00038  -0.00497   0.00387  -0.00110   2.03618
    A2        1.97143  -0.00142  -0.00476  -0.00331  -0.00805   1.96337
    A3        1.88967   0.00068   0.00239  -0.00033   0.00205   1.89172
    A4        1.87714   0.00119   0.00292   0.00041   0.00338   1.88052
    A5        1.81978  -0.00030   0.00253  -0.00288  -0.00035   1.81943
    A6        1.85434   0.00037   0.00312   0.00221   0.00534   1.85968
    A7        1.97937  -0.00096  -0.00357   0.00079  -0.00279   1.97658
    A8        1.96550   0.00047   0.00309   0.00169   0.00478   1.97028
    A9        1.81392   0.00012  -0.00048  -0.00152  -0.00200   1.81192
   A10        1.94665   0.00047   0.00029   0.00048   0.00077   1.94742
   A11        1.88355   0.00007   0.00104  -0.00110  -0.00005   1.88349
   A12        1.86420  -0.00017  -0.00031  -0.00074  -0.00105   1.86315
   A13        1.96635  -0.00021   0.00149   0.00150   0.00299   1.96934
   A14        1.91438   0.00010   0.00058  -0.00075  -0.00017   1.91422
   A15        1.94184   0.00020  -0.00017   0.00016  -0.00001   1.94183
   A16        1.86943   0.00004  -0.00047  -0.00132  -0.00179   1.86765
   A17        1.88837  -0.00004  -0.00108   0.00014  -0.00094   1.88742
   A18        1.88009  -0.00009  -0.00046   0.00018  -0.00028   1.87981
   A19        1.94184  -0.00010  -0.00055   0.00005  -0.00050   1.94134
   A20        1.95170   0.00001   0.00073   0.00048   0.00121   1.95291
   A21        1.90895   0.00004  -0.00051  -0.00037  -0.00088   1.90807
   A22        1.89115   0.00004   0.00009   0.00002   0.00011   1.89126
   A23        1.88167   0.00004   0.00012  -0.00036  -0.00024   1.88144
   A24        1.88639  -0.00002   0.00012   0.00015   0.00027   1.88666
   A25        2.14562  -0.00051   0.00170   0.00014   0.00184   2.14746
   A26        1.99299   0.00035   0.00010   0.00081   0.00091   1.99390
   A27        2.14340   0.00017  -0.00167  -0.00101  -0.00268   2.14073
   A28        1.92119  -0.00083  -0.00259  -0.00405  -0.00665   1.91454
   A29        1.89291  -0.00060   0.00172   0.00258   0.00420   1.89710
   A30        1.94859   0.00247   0.01205   0.00525   0.01730   1.96588
   A31        1.85446   0.00034  -0.00262  -0.00011  -0.00263   1.85183
   A32        1.97060  -0.00132  -0.01278   0.00140  -0.01136   1.95925
   A33        1.87140  -0.00013   0.00394  -0.00529  -0.00124   1.87017
   A34        1.72707  -0.00227  -0.02370  -0.01451  -0.03879   1.68828
   A35        1.59970   0.00186   0.00083  -0.00794  -0.00825   1.59144
   A36        1.39579  -0.00027  -0.00124  -0.00270  -0.00375   1.39204
   A37        2.70678  -0.00006   0.04845   0.07250   0.12071   2.82749
   A38        1.63266   0.00028   0.00090  -0.00603   0.00198   1.63464
   A39        1.89031   0.00001   0.00017   0.00072   0.00089   1.89121
   A40        1.94414   0.00005  -0.00002   0.00009   0.00007   1.94421
   A41        1.88470  -0.00006  -0.00054  -0.00029  -0.00083   1.88388
   A42        1.95463  -0.00004   0.00087  -0.00022   0.00065   1.95528
   A43        1.88393  -0.00001   0.00039   0.00076   0.00114   1.88508
   A44        1.90391   0.00005  -0.00090  -0.00104  -0.00194   1.90197
   A45        1.87119   0.00068  -0.00235  -0.00339  -0.00576   1.86543
   A46        1.89722  -0.00091  -0.00027  -0.00078  -0.00106   1.89616
   A47        1.80994  -0.00006  -0.00114  -0.00227  -0.00342   1.80652
   A48        1.94764  -0.00092  -0.00080  -0.00336  -0.00419   1.94345
   A49        1.97193  -0.00220   0.00177  -0.00160   0.00016   1.97209
   A50        1.95722   0.00338   0.00242   0.01081   0.01323   1.97045
   A51        1.93999   0.00047   0.00115   0.00072   0.00187   1.94186
   A52        1.96880   0.00058   0.00174   0.00386   0.00559   1.97438
   A53        1.91493  -0.00018  -0.00082  -0.00348  -0.00429   1.91064
   A54        1.88386  -0.00007   0.00009   0.00142   0.00149   1.88536
   A55        1.87489  -0.00017   0.00045  -0.00135  -0.00090   1.87399
   A56        1.87793  -0.00070  -0.00278  -0.00141  -0.00419   1.87374
   A57        1.93284  -0.00004  -0.00111  -0.00127  -0.00238   1.93046
   A58        1.94541   0.00163   0.00411   0.01389   0.01865   1.96406
   A59        1.96484   0.00057   0.01476   0.02145   0.03638   2.00122
   A60        1.89527  -0.00121  -0.00310  -0.01140  -0.01462   1.88065
   A61        1.87037  -0.00107   0.00010   0.00108  -0.00112   1.86925
   A62        1.91425   0.00001  -0.00713  -0.01097  -0.01803   1.89622
   A63        1.87203   0.00002  -0.01014  -0.01567  -0.02519   1.84684
   A64        1.96653   0.00077   0.00605   0.01335   0.01477   1.98130
   A65        1.91968  -0.00019  -0.00773  -0.01401  -0.02013   1.89955
   A66        1.90898  -0.00100  -0.00241  -0.00487  -0.00616   1.90282
   A67        1.91408  -0.00002   0.00152   0.00631   0.00934   1.92342
   A68        1.90857   0.00021  -0.00026  -0.00321  -0.00207   1.90650
   A69        1.84181   0.00019   0.00259   0.00162   0.00341   1.84522
   A70        2.00977  -0.00008   0.00192  -0.00122   0.00119   2.01096
   A71        2.13744  -0.00051  -0.00240  -0.00308  -0.00499   2.13245
   A72        2.13596   0.00060   0.00039   0.00441   0.00351   2.13947
   A73        2.03541  -0.00006   0.00260   0.00575   0.00571   2.04113
   A74        1.91875  -0.00005  -0.00048  -0.00020  -0.00068   1.91807
   A75        3.12286  -0.00255  -0.02495  -0.01721  -0.04255   3.08032
   A76        3.32883  -0.00057  -0.05042  -0.04507  -0.09576   3.23307
    D1       -0.86571  -0.00034  -0.00744  -0.01771  -0.02513  -0.89084
    D2        1.36578  -0.00011  -0.00744  -0.01489  -0.02232   1.34346
    D3       -2.90642  -0.00002  -0.00663  -0.01586  -0.02247  -2.92889
    D4        1.32377  -0.00029  -0.01187  -0.01677  -0.02866   1.29511
    D5       -2.72794  -0.00006  -0.01187  -0.01396  -0.02584  -2.75378
    D6       -0.71695   0.00003  -0.01106  -0.01492  -0.02600  -0.74294
    D7       -2.91088  -0.00023  -0.00929  -0.01621  -0.02550  -2.93638
    D8       -0.67940   0.00000  -0.00929  -0.01340  -0.02269  -0.70208
    D9        1.33159   0.00009  -0.00848  -0.01436  -0.02284   1.30875
   D10        2.45668  -0.00053  -0.02822   0.02822   0.00001   2.45669
   D11       -0.73568  -0.00041  -0.02514   0.02685   0.00171  -0.73397
   D12        0.22065   0.00066  -0.02037   0.02933   0.00895   0.22959
   D13       -2.97172   0.00078  -0.01729   0.02796   0.01065  -2.96107
   D14       -1.74339  -0.00010  -0.02627   0.02797   0.00171  -1.74168
   D15        1.34743   0.00002  -0.02319   0.02660   0.00341   1.35085
   D16       -0.69424   0.00037   0.03352  -0.00176   0.03175  -0.66248
   D17        1.32783  -0.00002   0.02993  -0.00264   0.02733   1.35516
   D18       -2.89721   0.00090   0.04335  -0.00442   0.03888  -2.85833
   D19        1.57920  -0.00025   0.02567   0.00118   0.02685   1.60606
   D20       -2.68191  -0.00064   0.02208   0.00030   0.02243  -2.65948
   D21       -0.62377   0.00028   0.03550  -0.00148   0.03398  -0.58979
   D22       -2.76345   0.00010   0.03129  -0.00091   0.03038  -2.73307
   D23       -0.74138  -0.00029   0.02771  -0.00180   0.02595  -0.71542
   D24        1.31676   0.00063   0.04112  -0.00357   0.03750   1.35427
   D25       -0.92465   0.00023   0.00419  -0.00480  -0.00061  -0.92526
   D26       -3.00527   0.00024   0.00343  -0.00360  -0.00017  -3.00544
   D27        1.19951   0.00017   0.00373  -0.00344   0.00029   1.19981
   D28        3.11731  -0.00001   0.00271  -0.00821  -0.00550   3.11181
   D29        1.03669   0.00000   0.00195  -0.00701  -0.00506   1.03163
   D30       -1.04171  -0.00007   0.00225  -0.00684  -0.00459  -1.04630
   D31        1.07485  -0.00011   0.00228  -0.00691  -0.00462   1.07023
   D32       -1.00577  -0.00010   0.00152  -0.00571  -0.00418  -1.00995
   D33       -3.08417  -0.00018   0.00182  -0.00554  -0.00372  -3.08788
   D34        0.90625   0.00027  -0.00096  -0.00523  -0.00620   0.90006
   D35       -1.21114   0.00029  -0.00120  -0.00564  -0.00684  -1.21798
   D36        2.98313   0.00028  -0.00148  -0.00588  -0.00736   2.97577
   D37       -3.12834  -0.00026  -0.00302  -0.00233  -0.00535  -3.13368
   D38        1.03745  -0.00024  -0.00326  -0.00273  -0.00599   1.03147
   D39       -1.05146  -0.00025  -0.00353  -0.00298  -0.00651  -1.05797
   D40       -1.07418  -0.00001  -0.00178  -0.00384  -0.00562  -1.07981
   D41        3.09160   0.00001  -0.00202  -0.00424  -0.00627   3.08534
   D42        1.00269   0.00000  -0.00230  -0.00449  -0.00679   0.99590
   D43       -3.07782  -0.00012  -0.00631  -0.00301  -0.00932  -3.08714
   D44        0.01307  -0.00002  -0.00314  -0.00434  -0.00747   0.00560
   D45        2.28608  -0.00018  -0.06163  -0.08554  -0.14672   2.13936
   D46       -1.25031  -0.00039  -0.01841  -0.01550  -0.03459  -1.28490
   D47        0.11045   0.00000  -0.05755  -0.08536  -0.14256  -0.03212
   D48        2.85724  -0.00020  -0.01432  -0.01532  -0.03043   2.82681
   D49       -1.92611   0.00041  -0.04973  -0.08269  -0.13233  -2.05844
   D50        0.82069   0.00021  -0.00651  -0.01265  -0.02020   0.80049
   D51        2.25862  -0.00084  -0.06754  -0.12000  -0.18745   2.07117
   D52        0.14396  -0.00054  -0.07474  -0.13199  -0.20635  -0.06239
   D53       -1.93723   0.00072  -0.05050  -0.11785  -0.16719  -2.10441
   D54       -3.07720  -0.00064  -0.00605   0.04269   0.03711  -3.04008
   D55        1.06461  -0.00102  -0.00653   0.03542   0.02960   1.09421
   D56       -0.95058  -0.00057  -0.00402   0.04412   0.04001  -0.91057
   D57       -0.12284  -0.00007   0.04437   0.08776   0.13287   0.01003
   D58       -2.26423  -0.00045   0.04389   0.08049   0.12536  -2.13887
   D59        2.00378   0.00000   0.04640   0.08920   0.13577   2.13954
   D60        1.21419   0.00005  -0.00263   0.01641   0.01296   1.22715
   D61       -0.92719  -0.00032  -0.00311   0.00914   0.00544  -0.92175
   D62       -2.94238   0.00013  -0.00060   0.01784   0.01586  -2.92652
   D63        0.01203  -0.00010  -0.01069  -0.04103  -0.05206  -0.04003
   D64       -2.70648  -0.00002  -0.06210  -0.11914  -0.18046  -2.88695
   D65       -1.08006  -0.00008  -0.00313  -0.00102  -0.00414  -1.08421
   D66        3.12755   0.00113  -0.00089   0.00397   0.00307   3.13061
   D67        0.90306  -0.00089  -0.00499  -0.00662  -0.01161   0.89145
   D68        3.08311  -0.00009  -0.00395  -0.00186  -0.00581   3.07730
   D69        1.00754   0.00112  -0.00172   0.00313   0.00140   1.00894
   D70       -1.21695  -0.00091  -0.00582  -0.00747  -0.01327  -1.23022
   D71        0.99876  -0.00009  -0.00438  -0.00198  -0.00637   0.99239
   D72       -1.07682   0.00112  -0.00215   0.00301   0.00085  -1.07598
   D73        2.98188  -0.00090  -0.00625  -0.00759  -0.01383   2.96805
   D74       -3.11426   0.00061  -0.02103  -0.01982  -0.04085   3.12807
   D75        1.05021  -0.00005  -0.02324  -0.02493  -0.04817   1.00204
   D76       -1.04312   0.00057  -0.02028  -0.02326  -0.04354  -1.08666
   D77       -1.05424   0.00033  -0.02456  -0.02648  -0.05104  -1.10527
   D78        3.11024  -0.00034  -0.02676  -0.03159  -0.05836   3.05188
   D79        1.01691   0.00029  -0.02381  -0.02992  -0.05373   0.96318
   D80        1.17816  -0.00064  -0.02083  -0.02258  -0.04340   1.13476
   D81       -0.94055  -0.00130  -0.02303  -0.02768  -0.05072  -0.99127
   D82       -3.03387  -0.00068  -0.02007  -0.02602  -0.04609  -3.07997
   D83       -0.85170  -0.00039  -0.01581   0.02125   0.00514  -0.84656
   D84       -2.95408  -0.00057  -0.02992  -0.00508  -0.03463  -2.98871
   D85        1.25894  -0.00015  -0.02416   0.00880  -0.01541   1.24354
   D86       -2.87169  -0.00012  -0.01318   0.02737   0.01389  -2.85780
   D87        1.30912  -0.00030  -0.02729   0.00104  -0.02588   1.28324
   D88       -0.76104   0.00012  -0.02153   0.01492  -0.00666  -0.76770
   D89        1.19206   0.00012  -0.01563   0.02422   0.00827   1.20033
   D90       -0.91032  -0.00005  -0.02973  -0.00212  -0.03149  -0.94182
   D91       -2.98048   0.00036  -0.02397   0.01177  -0.01227  -2.99275
   D92        3.12843   0.00010   0.01311   0.02130   0.03419  -3.12057
   D93       -0.00686  -0.00018   0.00138   0.00050   0.00210  -0.00476
   D94       -1.96612  -0.00093  -0.08560  -0.14867  -0.23466  -2.20077
   D95        0.17840  -0.00065  -0.09025  -0.15282  -0.24344  -0.06504
   D96        2.19022  -0.00032  -0.08643  -0.14916  -0.23527   1.95494
   D97        0.19088   0.00008  -0.06419  -0.11242  -0.17703   0.01385
   D98        2.33540   0.00036  -0.06884  -0.11657  -0.18581   2.14959
   D99       -1.93597   0.00069  -0.06503  -0.11291  -0.17765  -2.11362
   D100       2.21755  -0.00048  -0.07962  -0.13604  -0.21619   2.00136
   D101      -1.92111  -0.00020  -0.08427  -0.14020  -0.22497  -2.14608
   D102       0.09070   0.00013  -0.08045  -0.13654  -0.21680  -0.12610
   D103      -1.19395   0.00121   0.06607   0.10134   0.16748  -1.02648
   D104       1.94134   0.00149   0.07783   0.12208   0.19968   2.14102
   D105       2.94422  -0.00045   0.05088   0.06947   0.12000   3.06422
   D106      -0.20367  -0.00017   0.06264   0.09022   0.15220  -0.05147
   D107       0.88977   0.00007   0.06410   0.08972   0.15382   1.04360
   D108      -2.25812   0.00035   0.07585   0.11047   0.18602  -2.07210
   D109      -3.03925   0.00059  -0.01500   0.00484  -0.01020  -3.04945
   D110       0.10910   0.00028  -0.02755  -0.01743  -0.04464   0.06446
         Item               Value     Threshold  Converged?
 Maximum Force            0.003376     0.000450     NO 
 RMS     Force            0.000652     0.000300     NO 
 Maximum Displacement     0.933777     0.001800     NO 
 RMS     Displacement     0.271393     0.001200     NO 
 Predicted change in Energy=-2.019476D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 23:10:38 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.754109   -0.073876   -0.320307
      2          6           0       -3.907433   -1.040663   -0.658124
      3          6           0       -3.673568   -2.458792   -0.147216
      4          1           0       -2.718737   -2.869296   -0.464605
      5          1           0       -4.445460   -3.117309   -0.531157
      6          1           0       -3.714983   -2.498458    0.937283
      7          6           0       -5.271918   -0.508525   -0.231516
      8          1           0       -5.435754    0.498310   -0.604887
      9          1           0       -5.381215   -0.494843    0.845918
     10          1           0       -6.049817   -1.145020   -0.641280
     11          6           0       -2.303950   -0.031329    1.126092
     12          8           0       -1.152994    0.060572    1.450260
     13          7           0       -1.560696   -0.305180   -1.156002
     14          1           0       -1.437952   -1.295915   -1.307164
     15          1           0       -1.720117    0.099084   -2.066322
     16         29           0        0.122083    0.577221   -0.389231
     17          1           0        3.446072   -2.438403   -0.760957
     18          1           0        4.880547   -2.204225    1.241669
     19          1           0        5.460417   -0.653876    0.646946
     20          6           0        5.042346   -1.607661    0.348837
     21          6           0        3.754841   -1.442819   -0.450752
     22          1           0        4.278107    0.420421   -1.434124
     23          6           0        3.979872   -0.591744   -1.696638
     24          1           0        3.102974   -0.528958   -2.334407
     25          8           0        3.694801    0.840430    1.485385
     26          6           0        2.569536   -0.948814    0.408840
     27          1           0        5.776461   -2.118299   -0.265796
     28          7           0        1.264916   -1.153683   -0.254367
     29          6           0        2.642222    0.504858    0.805145
     30          8           0        1.765210    1.302840    0.532730
     31          1           0        3.664323    1.772717    1.717971
     32          1           0        4.780436   -1.021986   -2.288657
     33         17           0       -0.621932    2.642818   -1.007646
     34          1           0       -3.909419   -1.072788   -1.745893
     35          1           0       -3.085200    0.940375   -0.527311
     36          8           0       -3.281384   -0.045057    1.992679
     37          1           0       -2.929870    0.032668    2.883159
     38          1           0        2.578268   -1.509364    1.337769
     39          1           0        1.400338   -1.527789   -1.181802
     40          1           0        0.742935   -1.853563    0.248891
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542385   0.000000
     3  C    2.561873   1.525389   0.000000
     4  H    2.799366   2.189600   1.086716   0.000000
     5  H    3.488210   2.148966   1.084837   1.745713   0.000000
     6  H    2.895412   2.169684   1.086015   1.759351   1.752966
     7  C    2.556592   1.525446   2.522968   3.485155   2.752920
     8  H    2.756738   2.169571   3.472639   4.329277   3.749510
     9  H    2.904993   2.175338   2.785583   3.800564   3.106332
    10  H    3.480239   2.144990   2.759829   3.755055   2.544801
    11  C    1.515429   2.602564   3.064269   3.279698   4.105583
    12  O    2.390932   3.639359   3.905435   3.834369   4.986510
    13  N    1.475168   2.509181   3.181182   2.897202   4.076808
    14  H    2.049277   2.566075   2.774120   2.196781   3.600663
    15  H    2.036571   2.840140   3.747221   3.517672   4.486581
    16  Cu   2.949772   4.350499   4.866509   4.467037   5.876405
    17  H    6.650369   7.485872   7.146073   6.186951   7.924014
    18  H    8.078746   9.065963   8.669873   7.816829   9.536826
    19  H    8.291587   9.466225   9.344415   8.546472  10.275351
    20  C    7.974018   9.024079   8.771411   7.904923   9.647377
    21  C    6.652627   7.675622   7.503705   6.628894   8.369906
    22  H    7.137014   8.351048   8.554246   7.792177   9.456823
    23  C    6.892676   7.968037   8.028806   7.181679   8.872601
    24  H    6.210403   7.226172   7.377640   6.547187   8.181083
    25  O    6.759062   8.119550   8.236693   7.661462   9.273294
    26  C    5.444113   6.564904   6.447137   5.693592   7.402441
    27  H    8.772300   9.751565   9.456904   8.530645  10.274050
    28  N    4.162078   5.189314   5.109150   4.342467   6.044902
    29  C    5.542740   6.886782   7.041266   6.460423   8.071000
    30  O    4.800756   6.252121   6.647745   6.205415   7.696882
    31  H    6.982890   8.419763   8.673479   8.188734   9.733422
    32  H    7.844914   8.839573   8.838572   7.935825   9.622699
    33  Cl   3.521227   4.948202   6.006600   5.922405   6.930041
    34  H    2.089225   1.088245   2.128944   2.507363   2.437825
    35  H    1.086820   2.148881   3.470589   3.827770   4.279617
    36  O    2.372499   2.899987   3.249474   3.785650   4.142892
    37  H    3.210053   3.827317   3.992949   4.435482   4.886402
    38  H    5.765768   6.802028   6.495541   5.758144   7.443865
    39  H    4.485027   5.355741   5.261336   4.390990   6.092887
    40  H    3.964920   4.807224   4.475344   3.677494   5.396756
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783877   0.000000
     8  H    3.784173   1.086263   0.000000
     9  H    2.607518   1.083050   1.759023   0.000000
    10  H    3.126517   1.085430   1.754688   1.755424   0.000000
    11  C    2.848401   3.298431   3.617320   3.124565   4.288989
    12  O    3.657263   4.485285   4.770459   4.307154   5.459567
    13  N    3.719309   3.830038   3.995673   4.317409   4.595919
    14  H    3.415922   4.059100   4.437890   4.563640   4.662132
    15  H    4.443912   4.043636   4.012622   4.715669   4.724917
    16  Cu   5.093379   5.504449   5.562579   5.741185   6.412642
    17  H    7.359913   8.944723   9.356040   9.180440   9.584313
    18  H    8.605949  10.397991  10.823102  10.410686  11.141825
    19  H    9.363479  10.769208  11.028199  10.844624  11.592508
    20  C    8.822165  10.388885  10.730111  10.494574  11.145871
    21  C    7.670677   9.077628   9.394614   9.276181   9.811029
    22  H    8.833624   9.670169   9.749502   9.966885  10.475935
    23  C    8.353675   9.367450   9.541183   9.700719  10.100226
    24  H    7.814564   8.634893   8.772479   9.060744   9.328439
    25  O    8.145765   9.228731   9.373010   9.195974  10.169675
    26  C    6.494292   7.879867   8.197956   7.975686   8.685303
    27  H    9.574937  11.165089  11.518481  11.329839  11.872199
    28  N    5.294133   6.568633   6.910205   6.768734   7.324964
    29  C    7.032171   8.045820   8.200118   8.085581   8.964697
    30  O    6.681770   7.306592   7.334530   7.375713   8.273147
    31  H    8.561925   9.426609   9.477931   9.366113  10.413633
    32  H    9.206454  10.273523  10.465033  10.647187  10.955517
    33  Cl   6.307331   5.670600   5.285263   5.994280   6.629017
    34  H    3.044631   2.113796   2.469806   3.036064   2.409707
    35  H    3.790414   2.639800   2.393020   3.036000   3.626405
    36  O    2.705743   3.020608   3.418173   2.434474   3.976415
    37  H    3.287771   3.934372   4.320040   3.230745   4.852081
    38  H    6.383079   8.067822   8.487003   8.038939   8.859640
    39  H    5.621319   6.816226   7.153326   7.153187   7.479538
    40  H    4.556622   6.182101   6.666067   6.301411   6.887374
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.199263   0.000000
    13  N    2.415652   2.663193   0.000000
    14  H    2.875738   3.086202   1.009688   0.000000
    15  H    3.247981   3.562227   1.008726   1.613059   0.000000
    16  Cu   2.924410   2.297058   2.048979   2.604792   2.536720
    17  H    6.512888   5.682056   5.456595   5.045523   5.901892
    18  H    7.506786   6.447979   7.130555   6.873500   7.734133
    19  H    7.804008   6.700220   7.257289   7.198489   7.712901
    20  C    7.553609   6.509867   6.896460   6.695803   7.380845
    21  C    6.417764   5.473652   5.481472   5.264990   5.912926
    22  H    7.076882   6.160034   5.890286   5.969527   6.040002
    23  C    6.911461   6.055972   5.574254   5.477259   5.753589
    24  H    6.438751   5.725775   4.815447   4.718416   4.871192
    25  O    6.072403   4.910247   5.992462   6.221531   6.518094
    26  C    5.010698   3.995077   4.463386   4.373226   5.062178
    27  H    8.460841   7.463891   7.610107   7.335428   8.022304
    28  N    3.987751   3.197883   3.084961   2.904153   3.709856
    29  C    4.985492   3.875207   4.708161   4.934820   5.238319
    30  O    4.323211   3.301667   4.061920   4.516523   4.511275
    31  H    6.263002   5.119536   6.314919   6.678409   6.790738
    32  H    7.926566   7.096268   6.481256   6.301326   6.600259
    33  Cl   3.812229   3.604348   3.097415   4.033511   2.966039
    34  H    3.451154   4.370101   2.540412   2.520004   2.503797
    35  H    2.070822   2.901425   2.066585   2.884890   2.222561
    36  O    1.306345   2.198959   3.597585   3.981438   4.351301
    37  H    1.866321   2.282820   4.278271   4.642172   5.095614
    38  H    5.105433   4.049650   4.979957   4.813652   5.714110
    39  H    4.613840   3.996266   3.203617   2.850503   3.628544
    40  H    3.656984   2.949872   3.110937   2.736521   3.903802
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.503451   0.000000
    18  H    5.747979   2.474484   0.000000
    19  H    5.575579   3.037156   1.758843   0.000000
    20  C    5.433916   2.114206   1.085917   1.083217   0.000000
    21  C    4.157075   1.087545   2.170540   2.176318   1.524528
    22  H    4.288231   3.052591   3.796258   2.623514   2.806444
    23  C    4.237727   2.137894   3.470585   2.772771   2.518910
    24  H    3.727338   2.497887   4.330659   3.802842   3.482034
    25  O    4.043239   3.982294   3.276479   2.460352   3.016748
    26  C    2.992612   2.087012   2.758702   2.915626   2.559779
    27  H    6.265226   2.403823   1.755704   1.754285   1.085103
    28  N    2.078529   2.581585   4.051488   4.320232   3.852133
    29  C    2.789780   3.429525   3.541156   3.051215   3.229791
    30  O    2.019010   4.300677   4.744199   4.182863   4.386850
    31  H    4.291501   4.891447   4.185944   3.203342   3.898773
    32  H    5.278781   2.473991   3.724368   3.035728   2.714404
    33  Cl   2.280940   6.513703   7.670106   7.113427   7.210455
    34  H    4.562463   7.545744   9.352496   9.679618   9.209130
    35  H    3.230729   7.357190   8.744766   8.772006   8.562542
    36  O    4.200513   7.653057   8.476033   8.865706   8.627191
    37  H    4.507715   7.748446   8.288595   8.710276   8.524652
    38  H    3.656393   2.453742   2.406773   3.084782   2.656940
    39  H    2.587116   2.278455   4.294489   4.537872   3.951387
    40  H    2.588700   2.944279   4.269474   4.883885   4.307597
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170827   0.000000
    23  C    1.525516   1.087353   0.000000
    24  H    2.192767   1.758626   1.086113   0.000000
    25  O    2.994237   3.006690   3.501094   4.100767   0.000000
    26  C    1.545279   2.861911   2.559216   2.825993   2.372037
    27  H    2.139493   3.170986   2.757790   3.735330   4.019206
    28  N    2.514337   3.598465   3.125205   2.845224   3.592710
    29  C    2.570728   2.774450   3.041507   3.337342   1.297404
    30  O    3.530511   3.310865   3.669368   3.655895   2.201067
    31  H    3.879590   3.484413   4.165309   4.694101   0.961345
    32  H    2.146355   1.750171   1.084664   1.749014   4.346330
    33  Cl   6.013211   5.397343   5.666896   5.069061   5.300754
    34  H    7.781722   8.328412   7.904097   7.058027   8.480903
    35  H    7.243731   7.437133   7.323248   6.611961   7.073143
    36  O    7.578427   8.312974   8.163073   7.727732   7.050432
    37  H    7.614288   8.410958   8.313181   7.995850   6.818542
    38  H    2.141859   3.781126   3.466143   3.836846   2.605756
    39  H    2.466848   3.484357   2.791995   2.285854   4.241097
    40  H    3.119261   4.527801   3.981838   3.741362   4.183303
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479540   0.000000
    28  N    1.477785   4.613529   0.000000
    29  C    1.508477   4.225082   2.402145   0.000000
    30  O    2.394208   5.332164   2.627608   1.216608   0.000000
    31  H    3.212337   4.851439   4.267445   1.866924   2.287403
    32  H    3.488542   2.507177   4.063811   4.058919   4.738842
    33  Cl   5.009164   8.009870   4.305932   4.302533   3.141138
    34  H    6.828990   9.853936   5.385623   7.205607   6.560270
    35  H    6.035019   9.378321   4.835607   5.896480   4.978107
    36  O    6.128506   9.562614   5.191061   6.066445   5.423687
    37  H    6.109748   9.504882   5.371009   5.965678   5.402003
    38  H    1.084989   3.629140   2.094349   2.084435   3.036057
    39  H    2.057275   4.509792   1.009172   3.101917   3.329446
    40  H    2.044658   5.066692   1.007753   3.078776   3.329939
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.010902   0.000000
    33  Cl   5.153450   6.652620   0.000000
    34  H    8.800955   8.706937   5.015805   0.000000
    35  H    7.161714   8.295868   3.032609   2.493412   0.000000
    36  O    7.184887   9.180259   4.826935   3.927796   2.712916
    37  H    6.918729   9.343918   5.222818   4.858979   3.532615
    38  H    3.477948   4.270602   5.743071   7.196503   6.446287
    39  H    4.942433   3.592496   4.638304   5.358987   5.161419
    40  H    4.882890   4.840670   4.864072   5.121833   4.802416
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960499   0.000000
    38  H    6.075246   5.925004   0.000000
    39  H    5.847593   6.140817   2.781384   0.000000
    40  H    4.744116   4.897625   2.161614   1.607853   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.29D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.747195   -0.018510   -0.294846
      2          6           0       -3.904596   -0.948216   -0.713204
      3          6           0       -3.678671   -2.404902   -0.320984
      4          1           0       -2.725257   -2.792565   -0.669796
      5          1           0       -4.453045   -3.025507   -0.759237
      6          1           0       -3.722362   -2.533908    0.756456
      7          6           0       -5.267271   -0.446302   -0.246105
      8          1           0       -5.425451    0.588776   -0.535170
      9          1           0       -5.378570   -0.521218    0.828603
     10          1           0       -6.047495   -1.042796   -0.708280
     11          6           0       -2.299612   -0.097997    1.150795
     12          8           0       -1.148843   -0.039028    1.483188
     13          7           0       -1.553329   -0.185932   -1.145007
     14          1           0       -1.435155   -1.161378   -1.377406
     15          1           0       -1.709017    0.293029   -2.019012
     16         29           0        0.132282    0.621533   -0.305346
     17          1           0        3.442149   -2.369756   -0.920198
     18          1           0        4.873907   -2.309236    1.097097
     19          1           0        5.462515   -0.717961    0.633511
     20          6           0        5.040344   -1.641704    0.256909
     21          6           0        3.755201   -1.404806   -0.528248
     22          1           0        4.289486    0.530710   -1.353358
     23          6           0        3.986796   -0.454760   -1.699135
     24          1           0        3.111442   -0.335022   -2.330847
     25          8           0        3.702642    0.710780    1.590003
     26          6           0        2.570684   -0.977605    0.367468
     27          1           0        5.773125   -2.103461   -0.396744
     28          7           0        1.266351   -1.120340   -0.312378
     29          6           0        2.649738    0.437929    0.882753
     30          8           0        1.777175    1.260121    0.675948
     31          1           0        3.676290    1.620781    1.898853
     32          1           0        4.786375   -0.838604   -2.323501
     33         17           0       -0.600405    2.734925   -0.751924
     34          1           0       -3.904651   -0.890264   -1.799905
     35          1           0       -3.072910    1.011044   -0.417754
     36          8           0       -3.278763   -0.178410    2.011802
     37          1           0       -2.928583   -0.176367    2.906189
     38          1           0        2.574883   -1.613093    1.246865
     39          1           0        1.401718   -1.417146   -1.267371
     40          1           0        0.739979   -1.856798    0.130484
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5889024      0.1771198      0.1635182
 Leave Link  202 at Mon Aug  2 23:10:38 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.1010491542 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2772
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    368.946 Ang**2
 GePol: Cavity volume                                =    400.129 Ang**3
 Leave Link  301 at Mon Aug  2 23:10:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.00D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 23:10:40 2021, MaxMem=  4294967296 cpu:        31.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 23:10:41 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999434    0.033125   -0.002174   -0.005522 Ang=   3.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75884327377    
 Leave Link  401 at Mon Aug  2 23:10:46 2021, MaxMem=  4294967296 cpu:        85.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23051952.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2772.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.23D-15 for   2136   1217.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2753.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.95D-08 for   2555   2553.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    139.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1907    399.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    304.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.48D-16 for   2595    927.
 E= -2904.92140672435    
 DIIS: error= 9.00D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.92140672435     IErMin= 1 ErrMin= 9.00D-03
 ErrMax= 9.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-01 BMatP= 4.86D-01
 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.458 Goal=   None    Shift=    0.000
 Gap=     0.459 Goal=   None    Shift=    0.000
 GapD=    0.458 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.04D-03 MaxDP=1.34D+00              OVMax= 6.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.69D-03    CP:  8.74D-01
 E= -2905.09685631221     Delta-E=       -0.175449587857 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09685631221     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 4.86D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com: -0.824D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.814D-01 0.108D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=7.10D-04 MaxDP=1.18D-01 DE=-1.75D-01 OVMax= 1.69D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.70D-04    CP:  8.62D-01  1.03D+00
 E= -2905.10188358457     Delta-E=       -0.005027272364 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10188358457     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-03 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02
 Coeff-Com: -0.574D-01 0.497D+00 0.560D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.566D-01 0.491D+00 0.566D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.96D-04 MaxDP=1.51D-01 DE=-5.03D-03 OVMax= 7.10D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.89D-04    CP:  8.51D-01  1.05D+00  8.76D-01
 E= -2905.10331859826     Delta-E=       -0.001435013688 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10331859826     IErMin= 4 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 8.56D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.464D-02-0.100D-01 0.146D+00 0.868D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.463D-02-0.100D-01 0.146D+00 0.869D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.68D-02 DE=-1.44D-03 OVMax= 2.75D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.40D-05    CP:  8.52D-01  1.04D+00  9.70D-01  1.01D+00
 E= -2905.10341855176     Delta-E=       -0.000099953504 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10341855176     IErMin= 5 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 4.04D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com:  0.203D-02-0.453D-01 0.314D-01 0.457D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.203D-02-0.452D-01 0.313D-01 0.456D+00 0.556D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=3.95D-03 DE=-1.00D-04 OVMax= 1.65D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  8.52D-01  1.05D+00  9.70D-01  1.03D+00  8.22D-01
 E= -2905.10344527442     Delta-E=       -0.000026722660 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10344527442     IErMin= 6 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com:  0.151D-02-0.204D-01-0.251D-02 0.107D+00 0.273D+00 0.642D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.150D-02-0.203D-01-0.251D-02 0.106D+00 0.272D+00 0.642D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=4.74D-03 DE=-2.67D-05 OVMax= 1.70D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  8.52D-01  1.05D+00  9.68D-01  1.04D+00  7.92D-01
                    CP:  1.08D+00
 E= -2905.10345681355     Delta-E=       -0.000011539127 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10345681355     IErMin= 7 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-06 BMatP= 2.16D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.287D-04 0.680D-02-0.112D-01-0.114D+00-0.826D-01 0.249D+00
 Coeff-Com:  0.953D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.286D-04 0.679D-02-0.112D-01-0.114D+00-0.824D-01 0.248D+00
 Coeff:      0.953D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.45D-03 DE=-1.15D-05 OVMax= 2.57D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.14D-06    CP:  8.51D-01  1.04D+00  9.71D-01  1.03D+00  8.47D-01
                    CP:  1.18D+00  1.61D+00
 E= -2905.10347055229     Delta-E=       -0.000013738744 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10347055229     IErMin= 8 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 9.10D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com: -0.684D-03 0.118D-01-0.339D-02-0.885D-01-0.150D+00-0.178D+00
 Coeff-Com:  0.303D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.682D-03 0.117D-01-0.338D-02-0.884D-01-0.150D+00-0.178D+00
 Coeff:      0.302D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.70D-03 DE=-1.37D-05 OVMax= 3.13D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.94D-06    CP:  8.52D-01  1.04D+00  9.72D-01  1.03D+00  8.54D-01
                    CP:  1.33D+00  1.99D+00  1.93D+00
 E= -2905.10348425175     Delta-E=       -0.000013699459 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10348425175     IErMin= 9 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 5.94D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com: -0.334D-03-0.122D-02 0.101D-01 0.824D-01 0.187D-01-0.379D+00
 Coeff-Com: -0.919D+00 0.606D+00 0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.333D-03-0.122D-02 0.101D-01 0.823D-01 0.187D-01-0.379D+00
 Coeff:     -0.918D+00 0.605D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.13D-03 DE=-1.37D-05 OVMax= 5.88D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.18D-06    CP:  8.52D-01  1.05D+00  9.70D-01  1.02D+00  8.06D-01
                    CP:  1.50D+00  2.76D+00  3.00D+00  2.59D+00
 E= -2905.10350275401     Delta-E=       -0.000018502256 Rises=F Damp=F
 DIIS: error= 7.70D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10350275401     IErMin=10 ErrMin= 7.70D-05
 ErrMax= 7.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 4.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-03-0.108D-01 0.559D-02 0.949D-01 0.141D+00 0.160D-01
 Coeff-Com: -0.468D+00-0.852D+00 0.462D+00 0.161D+01
 Coeff:      0.507D-03-0.108D-01 0.559D-02 0.949D-01 0.141D+00 0.160D-01
 Coeff:     -0.468D+00-0.852D+00 0.462D+00 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=2.65D-03 DE=-1.85D-05 OVMax= 6.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  8.52D-01  1.05D+00  9.71D-01  1.01D+00  7.68D-01
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
 E= -2905.10351255475     Delta-E=       -0.000009800739 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10351255475     IErMin=11 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03-0.264D-02-0.827D-06 0.989D-02 0.293D-01 0.776D-01
 Coeff-Com:  0.433D-01-0.304D+00-0.192D+00 0.400D+00 0.938D+00
 Coeff:      0.193D-03-0.264D-02-0.827D-06 0.989D-02 0.293D-01 0.776D-01
 Coeff:      0.433D-01-0.304D+00-0.192D+00 0.400D+00 0.938D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.19D-06 MaxDP=6.84D-04 DE=-9.80D-06 OVMax= 1.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  8.52D-01  1.05D+00  9.70D-01  1.01D+00  7.57D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00
 E= -2905.10351309014     Delta-E=       -0.000000535396 Rises=F Damp=F
 DIIS: error= 9.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10351309014     IErMin=12 ErrMin= 9.37D-06
 ErrMax= 9.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04 0.935D-03-0.893D-03-0.130D-01-0.136D-01 0.230D-01
 Coeff-Com:  0.102D+00 0.305D-01-0.149D+00-0.132D+00 0.357D+00 0.795D+00
 Coeff:     -0.191D-04 0.935D-03-0.893D-03-0.130D-01-0.136D-01 0.230D-01
 Coeff:      0.102D+00 0.305D-01-0.149D+00-0.132D+00 0.357D+00 0.795D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=1.88D-04 DE=-5.35D-07 OVMax= 2.55D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.66D-07    CP:  8.52D-01  1.05D+00  9.69D-01  1.01D+00  7.54D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.29D+00
 E= -2905.10351315988     Delta-E=       -0.000000069737 Rises=F Damp=F
 DIIS: error= 7.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10351315988     IErMin=13 ErrMin= 7.74D-06
 ErrMax= 7.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 5.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-04 0.489D-03-0.117D-03-0.277D-02-0.460D-02-0.145D-01
 Coeff-Com:  0.754D-02 0.454D-01 0.225D-01-0.848D-01-0.973D-01 0.135D+00
 Coeff-Com:  0.993D+00
 Coeff:     -0.300D-04 0.489D-03-0.117D-03-0.277D-02-0.460D-02-0.145D-01
 Coeff:      0.754D-02 0.454D-01 0.225D-01-0.848D-01-0.973D-01 0.135D+00
 Coeff:      0.993D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.85D-07 MaxDP=1.20D-04 DE=-6.97D-08 OVMax= 9.34D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  8.52D-01  1.05D+00  9.69D-01  1.01D+00  7.53D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.37D+00  1.31D+00
 E= -2905.10351319795     Delta-E=       -0.000000038074 Rises=F Damp=F
 DIIS: error= 6.97D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10351319795     IErMin=14 ErrMin= 6.97D-06
 ErrMax= 6.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.485D-03 0.380D-03 0.600D-02 0.672D-02-0.770D-02
 Coeff-Com: -0.434D-01-0.199D-01 0.590D-01 0.656D-01-0.129D+00-0.359D+00
 Coeff-Com: -0.978D-01 0.152D+01
 Coeff:      0.134D-04-0.485D-03 0.380D-03 0.600D-02 0.672D-02-0.770D-02
 Coeff:     -0.434D-01-0.199D-01 0.590D-01 0.656D-01-0.129D+00-0.359D+00
 Coeff:     -0.978D-01 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.67D-07 MaxDP=8.81D-05 DE=-3.81D-08 OVMax= 1.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  8.52D-01  1.05D+00  9.69D-01  1.01D+00  7.52D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.47D+00  1.65D+00  1.99D+00
 E= -2905.10351324400     Delta-E=       -0.000000046044 Rises=F Damp=F
 DIIS: error= 5.44D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10351324400     IErMin=15 ErrMin= 5.44D-06
 ErrMax= 5.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-04-0.792D-03 0.394D-03 0.652D-02 0.832D-02 0.113D-01
 Coeff-Com: -0.352D-01-0.555D-01 0.934D-02 0.129D+00 0.205D-01-0.401D+00
 Coeff-Com: -0.115D+01 0.102D+01 0.144D+01
 Coeff:      0.381D-04-0.792D-03 0.394D-03 0.652D-02 0.832D-02 0.113D-01
 Coeff:     -0.352D-01-0.555D-01 0.934D-02 0.129D+00 0.205D-01-0.401D+00
 Coeff:     -0.115D+01 0.102D+01 0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.61D-04 DE=-4.60D-08 OVMax= 2.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.84D-07    CP:  8.52D-01  1.05D+00  9.69D-01  1.01D+00  7.49D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.63D+00  2.22D+00  3.00D+00  2.48D+00
 E= -2905.10351329656     Delta-E=       -0.000000052557 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10351329656     IErMin=16 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-05-0.107D-04-0.476D-04-0.127D-02-0.974D-03 0.100D-01
 Coeff-Com:  0.148D-01-0.111D-01-0.368D-01 0.168D-01 0.867D-01 0.317D-01
 Coeff-Com: -0.458D+00-0.607D+00 0.737D+00 0.122D+01
 Coeff:      0.694D-05-0.107D-04-0.476D-04-0.127D-02-0.974D-03 0.100D-01
 Coeff:      0.148D-01-0.111D-01-0.368D-01 0.168D-01 0.867D-01 0.317D-01
 Coeff:     -0.458D+00-0.607D+00 0.737D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.31D-04 DE=-5.26D-08 OVMax= 1.91D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.67D-07    CP:  8.52D-01  1.05D+00  9.69D-01  1.01D+00  7.47D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.75D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00
 E= -2905.10351331717     Delta-E=       -0.000000020616 Rises=F Damp=F
 DIIS: error= 7.73D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10351331717     IErMin=17 ErrMin= 7.73D-07
 ErrMax= 7.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 4.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-05 0.170D-03-0.118D-03-0.191D-02-0.215D-02 0.140D-02
 Coeff-Com:  0.126D-01 0.757D-02-0.158D-01-0.198D-01 0.270D-01 0.961D-01
 Coeff-Com:  0.916D-01-0.456D+00-0.505D-01 0.453D+00 0.858D+00
 Coeff:     -0.581D-05 0.170D-03-0.118D-03-0.191D-02-0.215D-02 0.140D-02
 Coeff:      0.126D-01 0.757D-02-0.158D-01-0.198D-01 0.270D-01 0.961D-01
 Coeff:      0.916D-01-0.456D+00-0.505D-01 0.453D+00 0.858D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=5.73D-05 DE=-2.06D-08 OVMax= 5.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.65D-08    CP:  8.52D-01  1.05D+00  9.68D-01  1.01D+00  7.46D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.78D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.30D+00
 E= -2905.10351331862     Delta-E=       -0.000000001450 Rises=F Damp=F
 DIIS: error= 3.07D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10351331862     IErMin=18 ErrMin= 3.07D-07
 ErrMax= 3.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 6.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-05 0.324D-04-0.339D-04-0.197D-03-0.339D-03-0.331D-03
 Coeff-Com: -0.162D-03 0.329D-02 0.757D-03-0.548D-02-0.569D-02 0.168D-01
 Coeff-Com:  0.922D-01 0.305D-03-0.125D+00-0.103D+00 0.137D+00 0.990D+00
 Coeff:     -0.169D-05 0.324D-04-0.339D-04-0.197D-03-0.339D-03-0.331D-03
 Coeff:     -0.162D-03 0.329D-02 0.757D-03-0.548D-02-0.569D-02 0.168D-01
 Coeff:      0.922D-01 0.305D-03-0.125D+00-0.103D+00 0.137D+00 0.990D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.87D-08 MaxDP=1.81D-05 DE=-1.45D-09 OVMax= 8.41D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.68D-08    CP:  8.52D-01  1.05D+00  9.68D-01  1.01D+00  7.46D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.79D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.34D+00  1.44D+00
 E= -2905.10351331870     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10351331870     IErMin=19 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-06-0.158D-04 0.100D-04 0.204D-03 0.163D-03-0.167D-04
 Coeff-Com: -0.180D-02-0.224D-03 0.166D-02 0.209D-02-0.408D-02-0.117D-01
 Coeff-Com: -0.261D-02 0.626D-01-0.247D-02-0.744D-01-0.122D+00 0.580D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.384D-06-0.158D-04 0.100D-04 0.204D-03 0.163D-03-0.167D-04
 Coeff:     -0.180D-02-0.224D-03 0.166D-02 0.209D-02-0.408D-02-0.117D-01
 Coeff:     -0.261D-02 0.626D-01-0.247D-02-0.744D-01-0.122D+00 0.580D-01
 Coeff:      0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=6.95D-06 DE=-8.19D-11 OVMax= 4.69D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  8.52D-01  1.05D+00  9.68D-01  1.01D+00  7.46D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.79D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.36D+00  1.50D+00  1.13D+00
 E= -2905.10351331880     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10351331880     IErMin=20 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 3.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-06-0.995D-05 0.122D-04 0.812D-04 0.920D-04 0.708D-04
 Coeff-Com: -0.263D-03-0.766D-03 0.905D-04 0.171D-02 0.541D-03-0.715D-02
 Coeff-Com: -0.245D-01 0.753D-02 0.351D-01 0.202D-01-0.546D-01-0.279D+00
 Coeff-Com:  0.178D+00 0.112D+01
 Coeff:      0.443D-06-0.995D-05 0.122D-04 0.812D-04 0.920D-04 0.708D-04
 Coeff:     -0.263D-03-0.766D-03 0.905D-04 0.171D-02 0.541D-03-0.715D-02
 Coeff:     -0.245D-01 0.753D-02 0.351D-01 0.202D-01-0.546D-01-0.279D+00
 Coeff:      0.178D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.98D-06 DE=-9.73D-11 OVMax= 5.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10351331892     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10351331892     IErMin=20 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-05-0.617D-05-0.958D-04-0.551D-04-0.881D-04 0.902D-03
 Coeff-Com:  0.878D-04-0.591D-03-0.125D-02 0.177D-02 0.641D-02 0.609D-02
 Coeff-Com: -0.310D-01-0.598D-02 0.312D-01 0.719D-01 0.417D-01-0.635D+00
 Coeff-Com: -0.300D+00 0.181D+01
 Coeff:      0.642D-05-0.617D-05-0.958D-04-0.551D-04-0.881D-04 0.902D-03
 Coeff:      0.878D-04-0.591D-03-0.125D-02 0.177D-02 0.641D-02 0.609D-02
 Coeff:     -0.310D-01-0.598D-02 0.312D-01 0.719D-01 0.417D-01-0.635D+00
 Coeff:     -0.300D+00 0.181D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=5.68D-06 DE=-1.19D-10 OVMax= 8.08D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00
 E= -2905.10351331894     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10351331894     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.838D-05 0.342D-05 0.540D-04-0.166D-03-0.319D-04 0.820D-04
 Coeff-Com:  0.423D-03-0.792D-03-0.563D-03 0.533D-02 0.222D-01 0.158D-03
 Coeff-Com: -0.360D-01-0.287D-01 0.550D-01 0.331D+00-0.258D+00-0.135D+01
 Coeff-Com:  0.330D+00 0.193D+01
 Coeff:     -0.838D-05 0.342D-05 0.540D-04-0.166D-03-0.319D-04 0.820D-04
 Coeff:      0.423D-03-0.792D-03-0.563D-03 0.533D-02 0.222D-01 0.158D-03
 Coeff:     -0.360D-01-0.287D-01 0.550D-01 0.331D+00-0.258D+00-0.135D+01
 Coeff:      0.330D+00 0.193D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=4.88D-06 DE=-2.36D-11 OVMax= 1.30D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  1.00D+00  1.83D+00
 E= -2905.10351331901     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 7.32D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10351331901     IErMin=20 ErrMin= 7.32D-08
 ErrMax= 7.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 7.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04-0.546D-05 0.716D-05-0.299D-03 0.222D-03 0.169D-03
 Coeff-Com:  0.205D-04-0.770D-03-0.593D-03 0.387D-02 0.117D-01-0.715D-02
 Coeff-Com: -0.197D-01-0.153D-01 0.589D-01 0.188D+00-0.230D+00-0.641D+00
 Coeff-Com:  0.470D+00 0.118D+01
 Coeff:      0.184D-04-0.546D-05 0.716D-05-0.299D-03 0.222D-03 0.169D-03
 Coeff:      0.205D-04-0.770D-03-0.593D-03 0.387D-02 0.117D-01-0.715D-02
 Coeff:     -0.197D-01-0.153D-01 0.589D-01 0.188D+00-0.230D+00-0.641D+00
 Coeff:      0.470D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.56D-08 MaxDP=5.18D-06 DE=-6.28D-11 OVMax= 6.94D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.84D+00  1.98D+00
 E= -2905.10351331916     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10351331916     IErMin=20 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 1.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.380D-04-0.105D-03 0.119D-03-0.160D-04 0.114D-03
 Coeff-Com: -0.357D-03-0.139D-02-0.225D-02 0.570D-02 0.351D-02-0.370D-02
 Coeff-Com: -0.181D-01-0.401D-01 0.137D+00 0.203D+00-0.313D+00-0.294D+00
 Coeff-Com:  0.432D+00 0.892D+00
 Coeff:     -0.175D-04 0.380D-04-0.105D-03 0.119D-03-0.160D-04 0.114D-03
 Coeff:     -0.357D-03-0.139D-02-0.225D-02 0.570D-02 0.351D-02-0.370D-02
 Coeff:     -0.181D-01-0.401D-01 0.137D+00 0.203D+00-0.313D+00-0.294D+00
 Coeff:      0.432D+00 0.892D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=3.11D-06 DE=-1.57D-10 OVMax= 2.30D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  1.84D+00  2.30D+00  1.45D+00
 E= -2905.10351331915     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 6.83D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10351331916     IErMin=20 ErrMin= 6.83D-09
 ErrMax= 6.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 4.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.318D-04-0.233D-04-0.366D-06 0.294D-04 0.541D-04
 Coeff-Com: -0.309D-03-0.158D-02-0.663D-03 0.259D-02 0.270D-02-0.181D-02
 Coeff-Com: -0.205D-01 0.194D-02 0.870D-01 0.432D-01-0.146D+00-0.127D+00
 Coeff-Com:  0.153D+00 0.101D+01
 Coeff:     -0.147D-04 0.318D-04-0.233D-04-0.366D-06 0.294D-04 0.541D-04
 Coeff:     -0.309D-03-0.158D-02-0.663D-03 0.259D-02 0.270D-02-0.181D-02
 Coeff:     -0.205D-01 0.194D-02 0.870D-01 0.432D-01-0.146D+00-0.127D+00
 Coeff:      0.153D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.13D-09 MaxDP=1.05D-06 DE= 1.18D-11 OVMax= 4.71D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.39D-09    CP:  1.00D+00  1.90D+00  2.32D+00  1.37D+00  1.14D+00
 E= -2905.10351331905     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 3.87D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10351331916     IErMin=20 ErrMin= 3.87D-09
 ErrMax= 3.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-14 BMatP= 8.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04-0.235D-04-0.206D-04-0.190D-04 0.114D-03 0.275D-03
 Coeff-Com:  0.173D-03-0.125D-02-0.302D-03 0.103D-02 0.329D-02 0.544D-02
 Coeff-Com: -0.256D-01-0.303D-01 0.575D-01 0.466D-01-0.795D-01-0.163D+00
 Coeff-Com:  0.902D-02 0.118D+01
 Coeff:      0.294D-04-0.235D-04-0.206D-04-0.190D-04 0.114D-03 0.275D-03
 Coeff:      0.173D-03-0.125D-02-0.302D-03 0.103D-02 0.329D-02 0.544D-02
 Coeff:     -0.256D-01-0.303D-01 0.575D-01 0.466D-01-0.795D-01-0.163D+00
 Coeff:      0.902D-02 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.45D-09 MaxDP=5.91D-07 DE= 1.01D-10 OVMax= 1.13D-07

 Error on total polarization charges =  0.01696
 SCF Done:  E(UBHandHLYP) =  -2905.10351332     A.U. after   26 cycles
            NFock= 26  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900726948614D+03 PE=-1.118250730282D+04 EE= 3.222575791729D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Aug  2 23:23:25 2021, MaxMem=  4294967296 cpu:     12067.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13683360D+03


 **** Warning!!: The largest beta MO coefficient is  0.13977064D+03

 Leave Link  801 at Mon Aug  2 23:23:25 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 23:23:28 2021, MaxMem=  4294967296 cpu:        51.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 23:23:28 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 23:38:03 2021, MaxMem=  4294967296 cpu:     13881.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.58D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.27D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-01 1.19D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.93D-03 5.54D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.59D-05 5.67D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.05D-07 5.12D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-09 3.98D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.30D-11 3.23D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.03D-13 2.88D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.52D-15 4.36D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.67D-15 2.31D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D-14 9.05D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.57D-16 1.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 01:04:39 2021, MaxMem=  4294967296 cpu:     82764.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Tue Aug  3 01:05:00 2021, MaxMem=  4294967296 cpu:       324.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 01:05:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 01:14:52 2021, MaxMem=  4294967296 cpu:      9455.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.08450861D+00-4.44452006D+00 3.51604985D-02
 Polarizability= 2.40195597D+02-6.48643725D+00 2.12172946D+02
                 7.02127383D+00-1.02542411D+00 1.97932233D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000576008    0.000113210   -0.000504272
      2        6          -0.000078422    0.000214231   -0.000255042
      3        6           0.000085688    0.000185732    0.000274616
      4        1           0.000071184    0.000150609   -0.000152637
      5        1          -0.000013756   -0.000033749    0.000045085
      6        1           0.000091545   -0.000078215    0.000013560
      7        6           0.000013375   -0.000059858   -0.000053613
      8        1           0.000059412   -0.000050259    0.000017849
      9        1           0.000017129   -0.000016964    0.000021087
     10        1          -0.000012766   -0.000020829    0.000030363
     11        6          -0.008919371   -0.000883657   -0.003695236
     12        8           0.011891016    0.000910759    0.002620736
     13        7          -0.000116670   -0.000115838    0.000128218
     14        1           0.000251176    0.000099567    0.000127711
     15        1          -0.000045910   -0.000349349    0.000193118
     16       29          -0.000383842   -0.000286251   -0.000470533
     17        1          -0.000041226   -0.000108567   -0.000647955
     18        1           0.000028402    0.000061376   -0.000003807
     19        1           0.000074493    0.000079992    0.000033761
     20        6          -0.000250880   -0.000095958    0.000207816
     21        6          -0.000400045    0.000123612   -0.000327783
     22        1           0.000087993   -0.000034344   -0.000094082
     23        6           0.000095625    0.000371648    0.000304269
     24        1          -0.000237508    0.000013925    0.000465517
     25        8          -0.000553373    0.000026411   -0.000500214
     26        6          -0.000402691    0.000193627    0.000182270
     27        1           0.000004984   -0.000008364    0.000103692
     28        7           0.000222228    0.000013238   -0.000562918
     29        6           0.000270761   -0.000043420    0.000461403
     30        8           0.000840031   -0.000584860   -0.000299155
     31        1           0.000085551    0.000155729    0.000005571
     32        1          -0.000318885   -0.000062390   -0.000265243
     33       17           0.000742295   -0.000009409    0.000365474
     34        1           0.000019106   -0.000055255    0.000067762
     35        1           0.000094273   -0.000053430   -0.000126124
     36        8          -0.003026995   -0.000178333    0.001878258
     37        1          -0.000100108   -0.000001009   -0.000209861
     38        1           0.000020146    0.000240316    0.000443373
     39        1           0.000629760    0.000112118    0.000171470
     40        1          -0.000217718    0.000064210    0.000005498
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011891016 RMS     0.001480904
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 01:14:52 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012187571 RMS     0.000908730
 Search for a local minimum.
 Step number   3 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90873D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0
     Eigenvalues ---   -0.00035   0.00089   0.00139   0.00180   0.00201
     Eigenvalues ---    0.00230   0.00276   0.00300   0.00328   0.00683
     Eigenvalues ---    0.00720   0.00945   0.01152   0.01579   0.01955
     Eigenvalues ---    0.02039   0.02261   0.02621   0.03075   0.03586
     Eigenvalues ---    0.03692   0.03775   0.03841   0.04081   0.04142
     Eigenvalues ---    0.04524   0.04580   0.04612   0.04690   0.04755
     Eigenvalues ---    0.04757   0.04800   0.04823   0.04848   0.04870
     Eigenvalues ---    0.04909   0.05003   0.05020   0.05040   0.05061
     Eigenvalues ---    0.05332   0.05516   0.05959   0.05992   0.06169
     Eigenvalues ---    0.06240   0.07250   0.08761   0.09360   0.10335
     Eigenvalues ---    0.11160   0.12625   0.12666   0.12949   0.13068
     Eigenvalues ---    0.13349   0.13613   0.13704   0.13994   0.14640
     Eigenvalues ---    0.15221   0.15272   0.15599   0.15863   0.16031
     Eigenvalues ---    0.16192   0.17198   0.17325   0.18967   0.19199
     Eigenvalues ---    0.19625   0.19655   0.20623   0.21081   0.24601
     Eigenvalues ---    0.25535   0.25985   0.27247   0.27296   0.30402
     Eigenvalues ---    0.30527   0.31634   0.31659   0.32090   0.34177
     Eigenvalues ---    0.34236   0.34809   0.34913   0.34978   0.35003
     Eigenvalues ---    0.35167   0.35198   0.35305   0.35353   0.35489
     Eigenvalues ---    0.35668   0.35720   0.36087   0.36152   0.36221
     Eigenvalues ---    0.36322   0.36995   0.38573   0.46979   0.47144
     Eigenvalues ---    0.47486   0.47543   0.49113   0.50132   0.54966
     Eigenvalues ---    0.55035   0.71747   0.81069   0.93224
 Eigenvalue     1 is  -3.50D-04 should be greater than     0.000000 Eigenvector:
                          D96       D95      D102      D101       D99
   1                    0.26461   0.26306   0.26207   0.26052   0.23682
                          D94       D98      D100       D97       D59
   1                    0.23574   0.23526   0.23319   0.20794  -0.18820
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.60017461D-04 EMin=-3.50175924D-04
 Quintic linear search produced a step of -0.57812.
 Iteration  1 RMS(Cart)=  0.24351163 RMS(Int)=  0.03157975
 Iteration  2 RMS(Cart)=  0.08510352 RMS(Int)=  0.00210479
 Iteration  3 RMS(Cart)=  0.00290483 RMS(Int)=  0.00141006
 Iteration  4 RMS(Cart)=  0.00000279 RMS(Int)=  0.00141006
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00141006
 ITry= 1 IFail=0 DXMaxC= 9.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91469  -0.00032  -0.00011   0.00085   0.00073   2.91542
    R2        2.86375   0.00050  -0.00079  -0.00053  -0.00132   2.86243
    R3        2.78766   0.00028  -0.00003  -0.00013  -0.00016   2.78750
    R4        2.05379  -0.00006  -0.00021  -0.00061  -0.00081   2.05298
    R5        2.88257  -0.00011  -0.00055   0.00093   0.00038   2.88295
    R6        2.88267  -0.00013   0.00032  -0.00122  -0.00089   2.88178
    R7        2.05649  -0.00006  -0.00002  -0.00023  -0.00024   2.05624
    R8        2.05360   0.00005  -0.00057   0.00069   0.00012   2.05371
    R9        2.05005   0.00002   0.00002  -0.00009  -0.00008   2.04997
   R10        2.05227   0.00001  -0.00012   0.00014   0.00002   2.05229
   R11        2.05274  -0.00006  -0.00001  -0.00025  -0.00026   2.05248
   R12        2.04667   0.00001   0.00024  -0.00008   0.00016   2.04683
   R13        2.05117   0.00001  -0.00002  -0.00001  -0.00002   2.05114
   R14        2.26628   0.01219   0.00700   0.00705   0.01405   2.28032
   R15        2.46863   0.00345   0.00174   0.00103   0.00277   2.47141
   R16        1.90803  -0.00008   0.00076  -0.00111  -0.00035   1.90768
   R17        1.90622  -0.00031   0.00012  -0.00018  -0.00006   1.90615
   R18        3.87201   0.00022  -0.00484   0.00013  -0.00471   3.86730
   R19        3.92785  -0.00066   0.00154   0.00735   0.00691   3.93476
   R20        3.81538   0.00015  -0.00125   0.00696   0.00773   3.82311
   R21        4.31035  -0.00035   0.00421  -0.00646  -0.00225   4.30810
   R22        2.05516   0.00029  -0.00013   0.00087   0.00074   2.05591
   R23        2.05209  -0.00004  -0.00036  -0.00033  -0.00068   2.05140
   R24        2.04698   0.00011   0.00065   0.00063   0.00128   2.04826
   R25        2.88094   0.00007  -0.00141  -0.00073  -0.00214   2.87880
   R26        2.05055  -0.00006  -0.00001  -0.00026  -0.00027   2.05028
   R27        2.88281  -0.00024  -0.00009  -0.00206  -0.00215   2.88066
   R28        2.92015  -0.00075   0.00060   0.00281   0.00342   2.92357
   R29        2.05480  -0.00003  -0.00006   0.00023   0.00017   2.05497
   R30        2.05246  -0.00009  -0.00004  -0.00197  -0.00201   2.05044
   R31        2.04972  -0.00007  -0.00026   0.00004  -0.00022   2.04949
   R32        2.45174  -0.00059  -0.00048  -0.00013  -0.00061   2.45113
   R33        1.81668   0.00015   0.00010   0.00026   0.00037   1.81705
   R34        2.79261  -0.00067  -0.00007   0.00078  -0.00158   2.79103
   R35        2.85061  -0.00043  -0.00230  -0.00209  -0.00402   2.84659
   R36        2.05033   0.00026  -0.00155  -0.00045  -0.00200   2.04833
   R37        1.90706  -0.00012   0.00022  -0.00104  -0.00081   1.90625
   R38        1.90438   0.00007   0.00053   0.00200   0.00253   1.90691
   R39        2.29906  -0.00074  -0.00019  -0.00093   0.00126   2.30031
   R40        1.81508  -0.00024  -0.00017   0.00001  -0.00015   1.81493
    A1        2.03618  -0.00044   0.00064  -0.00876  -0.00814   2.02803
    A2        1.96337  -0.00055   0.00466  -0.00681  -0.00221   1.96116
    A3        1.89172   0.00034  -0.00119   0.00573   0.00455   1.89627
    A4        1.88052   0.00078  -0.00195  -0.00127  -0.00326   1.87726
    A5        1.81943  -0.00005   0.00020   0.00715   0.00738   1.82681
    A6        1.85968  -0.00002  -0.00309   0.00649   0.00341   1.86309
    A7        1.97658  -0.00063   0.00162  -0.00742  -0.00580   1.97078
    A8        1.97028   0.00030  -0.00276   0.00369   0.00092   1.97120
    A9        1.81192   0.00014   0.00115   0.00057   0.00172   1.81364
   A10        1.94742   0.00024  -0.00044   0.00134   0.00089   1.94831
   A11        1.88349   0.00006   0.00003   0.00062   0.00065   1.88414
   A12        1.86315  -0.00012   0.00061   0.00159   0.00219   1.86534
   A13        1.96934  -0.00037  -0.00173   0.00010  -0.00163   1.96771
   A14        1.91422   0.00010   0.00010   0.00124   0.00134   1.91556
   A15        1.94183   0.00019   0.00001   0.00120   0.00120   1.94303
   A16        1.86765   0.00009   0.00103  -0.00096   0.00007   1.86772
   A17        1.88742   0.00006   0.00055  -0.00103  -0.00048   1.88694
   A18        1.87981  -0.00007   0.00016  -0.00069  -0.00053   1.87928
   A19        1.94134  -0.00006   0.00029  -0.00070  -0.00041   1.94093
   A20        1.95291  -0.00003  -0.00070   0.00030  -0.00040   1.95252
   A21        1.90807   0.00003   0.00051  -0.00025   0.00026   1.90833
   A22        1.89126   0.00004  -0.00007   0.00029   0.00022   1.89148
   A23        1.88144   0.00003   0.00014   0.00048   0.00062   1.88206
   A24        1.88666   0.00000  -0.00016  -0.00009  -0.00025   1.88641
   A25        2.14746  -0.00036  -0.00107  -0.00158  -0.00266   2.14480
   A26        1.99390  -0.00088  -0.00053   0.00111   0.00057   1.99448
   A27        2.14073   0.00124   0.00155   0.00088   0.00242   2.14315
   A28        1.91454  -0.00028   0.00384  -0.00886  -0.00533   1.90921
   A29        1.89710  -0.00064  -0.00243   0.00401   0.00131   1.89841
   A30        1.96588   0.00159  -0.01000   0.01383   0.00362   1.96950
   A31        1.85183   0.00024   0.00152  -0.00516  -0.00329   1.84854
   A32        1.95925  -0.00082   0.00657  -0.01857  -0.01181   1.94744
   A33        1.87017  -0.00017   0.00072   0.01496   0.01586   1.88603
   A34        1.68828  -0.00080   0.02243  -0.01693   0.00622   1.69450
   A35        1.59144   0.00105   0.00477   0.01803   0.02003   1.61148
   A36        1.39204   0.00004   0.00217  -0.00309  -0.00472   1.38732
   A37        2.82749  -0.00044  -0.06978  -0.02323  -0.09357   2.73391
   A38        1.63464  -0.00035  -0.00115   0.00637   0.00987   1.64451
   A39        1.89121  -0.00005  -0.00052  -0.00060  -0.00112   1.89009
   A40        1.94421   0.00001  -0.00004   0.00064   0.00060   1.94481
   A41        1.88388  -0.00006   0.00048   0.00044   0.00092   1.88479
   A42        1.95528   0.00002  -0.00038   0.00067   0.00030   1.95558
   A43        1.88508  -0.00005  -0.00066  -0.00076  -0.00142   1.88366
   A44        1.90197   0.00012   0.00112  -0.00044   0.00068   1.90265
   A45        1.86543  -0.00011   0.00333  -0.00028   0.00307   1.86850
   A46        1.89616  -0.00009   0.00062  -0.00599  -0.00537   1.89078
   A47        1.80652   0.00033   0.00198   0.00082   0.00281   1.80933
   A48        1.94345   0.00078   0.00242   0.00129   0.00373   1.94719
   A49        1.97209   0.00010  -0.00009  -0.00559  -0.00567   1.96641
   A50        1.97045  -0.00101  -0.00765   0.00899   0.00134   1.97180
   A51        1.94186   0.00021  -0.00108   0.00864   0.00757   1.94943
   A52        1.97438  -0.00072  -0.00323  -0.00688  -0.01010   1.96428
   A53        1.91064   0.00036   0.00248  -0.00218   0.00028   1.91092
   A54        1.88536   0.00013  -0.00086   0.00202   0.00119   1.88654
   A55        1.87399  -0.00007   0.00052   0.00094   0.00145   1.87543
   A56        1.87374   0.00011   0.00242  -0.00253  -0.00014   1.87361
   A57        1.93046   0.00011   0.00138   0.00073   0.00210   1.93256
   A58        1.96406  -0.00111  -0.01078  -0.00659  -0.01483   1.94923
   A59        2.00122  -0.00022  -0.02103  -0.00606  -0.02511   1.97611
   A60        1.88065   0.00070   0.00845  -0.00853  -0.00154   1.87911
   A61        1.86925   0.00073   0.00065  -0.00295  -0.00852   1.86072
   A62        1.89622   0.00017   0.01042   0.01922   0.03082   1.92704
   A63        1.84684  -0.00020   0.01456   0.00749   0.02359   1.87044
   A64        1.98130  -0.00038  -0.00854   0.00238  -0.01852   1.96278
   A65        1.89955   0.00038   0.01164   0.02995   0.04606   1.94561
   A66        1.90282   0.00000   0.00356  -0.03619  -0.02951   1.87331
   A67        1.92342  -0.00026  -0.00540  -0.00101  -0.00276   1.92066
   A68        1.90650   0.00026   0.00120   0.00098   0.00506   1.91156
   A69        1.84522   0.00004  -0.00197   0.00354   0.00016   1.84538
   A70        2.01096   0.00056  -0.00069  -0.00170   0.00010   2.01106
   A71        2.13245  -0.00008   0.00288   0.00023   0.00561   2.13806
   A72        2.13947  -0.00048  -0.00203   0.00163  -0.00541   2.13407
   A73        2.04113   0.00009  -0.00330   0.00197  -0.00640   2.03473
   A74        1.91807   0.00003   0.00039  -0.00022   0.00018   1.91824
   A75        3.08032  -0.00076   0.02460  -0.02002   0.00150   3.08182
   A76        3.23307  -0.00018   0.05536   0.01207   0.06738   3.30046
    D1       -0.89084  -0.00022   0.01453   0.00158   0.01610  -0.87474
    D2        1.34346  -0.00016   0.01290   0.00021   0.01310   1.35656
    D3       -2.92889  -0.00008   0.01299   0.00415   0.01713  -2.91175
    D4        1.29511   0.00001   0.01657  -0.01394   0.00263   1.29774
    D5       -2.75378   0.00007   0.01494  -0.01531  -0.00036  -2.75414
    D6       -0.74294   0.00015   0.01503  -0.01137   0.00367  -0.73927
    D7       -2.93638  -0.00013   0.01474  -0.00629   0.00845  -2.92793
    D8       -0.70208  -0.00007   0.01312  -0.00766   0.00546  -0.69663
    D9        1.30875   0.00002   0.01320  -0.00372   0.00949   1.31824
   D10        2.45669  -0.00018   0.00000  -0.05050  -0.05048   2.40621
   D11       -0.73397  -0.00012  -0.00099  -0.04142  -0.04240  -0.77637
   D12        0.22959   0.00023  -0.00517  -0.03313  -0.03831   0.19128
   D13       -2.96107   0.00029  -0.00616  -0.02405  -0.03023  -2.99130
   D14       -1.74168  -0.00004  -0.00099  -0.04318  -0.04417  -1.78585
   D15        1.35085   0.00001  -0.00197  -0.03410  -0.03609   1.31476
   D16       -0.66248   0.00024  -0.01836   0.02914   0.01073  -0.65175
   D17        1.35516   0.00002  -0.01580   0.02037   0.00463   1.35980
   D18       -2.85833   0.00036  -0.02248   0.05010   0.02761  -2.83073
   D19        1.60606  -0.00013  -0.01552   0.01130  -0.00427   1.60178
   D20       -2.65948  -0.00035  -0.01297   0.00253  -0.01037  -2.66985
   D21       -0.58979  -0.00001  -0.01964   0.03226   0.01260  -0.57719
   D22       -2.73307   0.00015  -0.01756   0.02188   0.00426  -2.72881
   D23       -0.71542  -0.00007  -0.01500   0.01311  -0.00184  -0.71726
   D24        1.35427   0.00027  -0.02168   0.04284   0.02114   1.37540
   D25       -0.92526   0.00004   0.00035   0.00093   0.00128  -0.92398
   D26       -3.00544   0.00010   0.00010   0.00123   0.00133  -3.00411
   D27        1.19981  -0.00001  -0.00017   0.00054   0.00037   1.20017
   D28        3.11181  -0.00006   0.00318   0.00098   0.00416   3.11597
   D29        1.03163   0.00000   0.00292   0.00128   0.00420   1.03584
   D30       -1.04630  -0.00010   0.00266   0.00059   0.00324  -1.04306
   D31        1.07023  -0.00009   0.00267  -0.00208   0.00060   1.07083
   D32       -1.00995  -0.00003   0.00242  -0.00177   0.00064  -1.00930
   D33       -3.08788  -0.00013   0.00215  -0.00247  -0.00032  -3.08820
   D34        0.90006   0.00021   0.00358   0.00403   0.00761   0.90767
   D35       -1.21798   0.00022   0.00395   0.00394   0.00790  -1.21008
   D36        2.97577   0.00023   0.00425   0.00403   0.00829   2.98406
   D37       -3.13368  -0.00019   0.00309  -0.00191   0.00118  -3.13251
   D38        1.03147  -0.00017   0.00346  -0.00200   0.00146   1.03293
   D39       -1.05797  -0.00017   0.00376  -0.00191   0.00185  -1.05612
   D40       -1.07981  -0.00005   0.00325   0.00053   0.00378  -1.07603
   D41        3.08534  -0.00004   0.00362   0.00044   0.00406   3.08940
   D42        0.99590  -0.00003   0.00392   0.00053   0.00445   1.00036
   D43       -3.08714   0.00001   0.00539  -0.01292  -0.00755  -3.09468
   D44        0.00560   0.00002   0.00432  -0.00396   0.00037   0.00597
   D45        2.13936   0.00033   0.08482   0.01622   0.10158   2.24094
   D46       -1.28490  -0.00003   0.02000  -0.00892   0.01042  -1.27448
   D47       -0.03212   0.00011   0.08242   0.03183   0.11506   0.08294
   D48        2.82681  -0.00025   0.01759   0.00669   0.02391   2.85072
   D49       -2.05844   0.00037   0.07650   0.03910   0.11597  -1.94248
   D50        0.80049   0.00001   0.01168   0.01396   0.02481   0.82529
   D51        2.07117   0.00000   0.10837   0.10425   0.21274   2.28391
   D52       -0.06239  -0.00009   0.11930   0.12629   0.24452   0.18212
   D53       -2.10441   0.00038   0.09665   0.13572   0.23342  -1.87099
   D54       -3.04008   0.00001  -0.02146  -0.14385  -0.16464   3.07846
   D55        1.09421   0.00034  -0.01711  -0.16642  -0.18237   0.91183
   D56       -0.91057   0.00008  -0.02313  -0.16735  -0.19068  -1.10125
   D57        0.01003   0.00019  -0.07681  -0.15592  -0.23203  -0.22200
   D58       -2.13887   0.00051  -0.07247  -0.17849  -0.24976  -2.38862
   D59        2.13954   0.00026  -0.07849  -0.17942  -0.25807   1.88148
   D60        1.22715  -0.00031  -0.00749  -0.11309  -0.12149   1.10566
   D61       -0.92175   0.00001  -0.00315  -0.13566  -0.13922  -1.06096
   D62       -2.92652  -0.00025  -0.00917  -0.13659  -0.14753  -3.07405
   D63       -0.04003  -0.00011   0.03010   0.09672   0.12644   0.08641
   D64       -2.88695   0.00024   0.10433   0.12335   0.22791  -2.65904
   D65       -1.08421  -0.00008   0.00240   0.00363   0.00602  -1.07818
   D66        3.13061  -0.00033  -0.00177   0.01033   0.00856   3.13918
   D67        0.89145   0.00030   0.00671   0.00158   0.00829   0.89974
   D68        3.07730  -0.00004   0.00336   0.00347   0.00683   3.08413
   D69        1.00894  -0.00030  -0.00081   0.01017   0.00937   1.01830
   D70       -1.23022   0.00034   0.00767   0.00142   0.00909  -1.22113
   D71        0.99239  -0.00007   0.00368   0.00428   0.00796   1.00035
   D72       -1.07598  -0.00032  -0.00049   0.01098   0.01050  -1.06548
   D73        2.96805   0.00031   0.00800   0.00224   0.01023   2.97827
   D74        3.12807  -0.00015   0.02362   0.00968   0.03329  -3.12183
   D75        1.00204   0.00004   0.02785   0.00559   0.03345   1.03549
   D76       -1.08666   0.00013   0.02517   0.01477   0.03995  -1.04671
   D77       -1.10527   0.00011   0.02951   0.00640   0.03589  -1.06938
   D78        3.05188   0.00031   0.03374   0.00230   0.03605   3.08793
   D79        0.96318   0.00039   0.03106   0.01149   0.04255   1.00573
   D80        1.13476   0.00007   0.02509   0.00733   0.03241   1.16718
   D81       -0.99127   0.00026   0.02932   0.00324   0.03258  -0.95869
   D82       -3.07997   0.00034   0.02665   0.01242   0.03907  -3.04090
   D83       -0.84656   0.00028  -0.00297  -0.06688  -0.07201  -0.91858
   D84       -2.98871   0.00037   0.02002  -0.05276  -0.03047  -3.01919
   D85        1.24354   0.00028   0.00891  -0.05267  -0.04387   1.19967
   D86       -2.85780   0.00017  -0.00803  -0.06442  -0.07462  -2.93242
   D87        1.28324   0.00027   0.01496  -0.05030  -0.03308   1.25016
   D88       -0.76770   0.00017   0.00385  -0.05021  -0.04647  -0.81417
   D89        1.20033  -0.00012  -0.00478  -0.06913  -0.07607   1.12426
   D90       -0.94182  -0.00003   0.01821  -0.05501  -0.03453  -0.97635
   D91       -2.99275  -0.00012   0.00709  -0.05492  -0.04792  -3.04068
   D92       -3.12057  -0.00021  -0.01977  -0.01874  -0.03844   3.12417
   D93       -0.00476   0.00009  -0.00121  -0.01163  -0.01290  -0.01766
   D94       -2.20077   0.00028   0.13566   0.19461   0.32959  -1.87118
   D95       -0.06504   0.00031   0.14074   0.23455   0.37422   0.30919
   D96        1.95494   0.00036   0.13601   0.23882   0.37576   2.33071
   D97        0.01385  -0.00023   0.10234   0.18002   0.28187   0.29573
   D98        2.14959  -0.00021   0.10742   0.21995   0.32651   2.47609
   D99       -2.11362  -0.00016   0.10270   0.22423   0.32805  -1.78557
   D100       2.00136  -0.00002   0.12498   0.19656   0.32041   2.32177
   D101      -2.14608   0.00001   0.13006   0.23650   0.36504  -1.78105
   D102      -0.12610   0.00006   0.12534   0.24077   0.36658   0.24047
   D103      -1.02648  -0.00055  -0.09682  -0.12225  -0.21895  -1.24543
   D104       2.14102  -0.00086  -0.11544  -0.12936  -0.24461   1.89641
   D105       3.06422   0.00049  -0.06937  -0.10703  -0.17670   2.88752
   D106      -0.05147   0.00018  -0.08799  -0.11414  -0.20235  -0.25383
   D107       1.04360   0.00006  -0.08893  -0.13124  -0.21966   0.82393
   D108      -2.07210  -0.00026  -0.10754  -0.13835  -0.24532  -2.31742
   D109      -3.04945  -0.00038   0.00590  -0.02272  -0.01657  -3.06603
   D110       0.06446  -0.00004   0.02581  -0.01515   0.01085   0.07531
         Item               Value     Threshold  Converged?
 Maximum Force            0.012188     0.000450     NO 
 RMS     Force            0.000909     0.000300     NO 
 Maximum Displacement     0.949228     0.001800     NO 
 RMS     Displacement     0.301638     0.001200     NO 
 Predicted change in Energy=-6.186059D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 01:14:53 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.690970   -0.104967   -0.392887
      2          6           0       -3.862861   -1.058504   -0.705280
      3          6           0       -3.749951   -2.396001    0.019829
      4          1           0       -2.792563   -2.883384   -0.144344
      5          1           0       -4.516908   -3.073783   -0.339576
      6          1           0       -3.889562   -2.277949    1.090354
      7          6           0       -5.227748   -0.414276   -0.487114
      8          1           0       -5.303885    0.532709   -1.013511
      9          1           0       -5.427706   -0.238349    0.562766
     10          1           0       -6.001097   -1.071575   -0.871850
     11          6           0       -2.366788    0.098407    1.072703
     12          8           0       -1.237069    0.130365    1.495583
     13          7           0       -1.444779   -0.505579   -1.072879
     14          1           0       -1.376688   -1.512743   -1.081750
     15          1           0       -1.497515   -0.223411   -2.039864
     16         29           0        0.220543    0.354219   -0.250951
     17          1           0        3.539748   -2.353035   -0.943673
     18          1           0        5.243298   -2.092153    0.831803
     19          1           0        5.481621   -0.414255    0.362974
     20          6           0        5.163919   -1.388282    0.009186
     21          6           0        3.751997   -1.356615   -0.561953
     22          1           0        3.858080    0.649248   -1.396849
     23          6           0        3.636187   -0.366577   -1.715273
     24          1           0        2.650519   -0.369767   -2.168900
     25          8           0        3.671866    0.548130    1.850849
     26          6           0        2.673179   -1.144677    0.526492
     27          1           0        5.852690   -1.702211   -0.768105
     28          7           0        1.314816   -1.398622    0.005208
     29          6           0        2.664093    0.252392    1.089698
     30          8           0        1.773167    1.045420    0.846567
     31          1           0        3.609110    1.456076    2.161099
     32          1           0        4.349346   -0.627925   -2.489443
     33         17           0       -0.285745    2.395838   -1.129997
     34          1           0       -3.769480   -1.246844   -1.772896
     35          1           0       -2.942655    0.886385   -0.759112
     36          8           0       -3.413651    0.284775    1.834094
     37          1           0       -3.135230    0.448028    2.738657
     38          1           0        2.895757   -1.818510    1.345830
     39          1           0        1.366652   -1.930019   -0.850648
     40          1           0        0.806460   -1.977901    0.656576
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542774   0.000000
     3  C    2.557463   1.525592   0.000000
     4  H    2.791361   2.188692   1.086778   0.000000
     5  H    3.485795   2.150086   1.084796   1.745776   0.000000
     6  H    2.891104   2.170728   1.086026   1.759101   1.752602
     7  C    2.557302   1.524973   2.523511   3.484840   2.756817
     8  H    2.760277   2.168759   3.472729   4.328034   3.752373
     9  H    2.901859   2.174703   2.786594   3.800025   3.111826
    10  H    3.481477   2.144755   2.759865   3.755877   2.548524
    11  C    1.514731   2.595746   3.040355   3.248625   4.084157
    12  O    2.394896   3.626567   3.856806   3.767174   4.938797
    13  N    1.475083   2.507584   3.175142   2.886634   4.070797
    14  H    2.045411   2.555214   2.761521   2.182221   3.584501
    15  H    2.037375   2.841365   3.746458   3.513631   4.486907
    16  Cu   2.950916   4.344697   4.837547   4.424053   5.848290
    17  H    6.646730   7.518727   7.353224   6.404558   8.111357
    18  H    8.270513   9.292642   9.034941   8.133509   9.879137
    19  H    8.213295   9.427383   9.448121   8.649629  10.370016
    20  C    7.969181   9.061014   8.970658   8.097192   9.832648
    21  C    6.565594   7.622039   7.595921   6.733252   8.448249
    22  H    6.668346   7.937734   8.316409   7.634089   9.226008
    23  C    6.469162   7.598326   7.853927   7.080322   8.700257
    24  H    5.635232   6.711234   7.061316   6.328052   7.875922
    25  O    6.778389   8.117091   8.191697   7.585837   9.218038
    26  C    5.540790   6.651654   6.563469   5.774726   7.494590
    27  H    8.699776   9.737055   9.659861   8.747837  10.468688
    28  N    4.228279   5.237252   5.162058   4.370062   6.077339
    29  C    5.567985   6.895036   7.021294   6.413349   8.041955
    30  O    4.773694   6.212852   6.559856   6.104367   7.611821
    31  H    6.975006   8.388658   8.577839   8.070155   9.633544
    32  H    7.364447   8.414807   8.661475   7.848149   9.445349
    33  Cl   3.547176   4.990853   6.023665   5.926705   6.960191
    34  H    2.090811   1.088116   2.129509   2.506953   2.439419
    35  H    1.086390   2.152271   3.468794   3.822515   4.282198
    36  O    2.373523   2.907681   3.254415   3.786449   4.149932
    37  H    3.210878   3.828809   3.982261   4.418983   4.877264
    38  H    6.096793   7.103772   6.801266   5.975915   7.704798
    39  H    4.472657   5.303629   5.210998   4.325141   6.015453
    40  H    4.103812   4.950001   4.619647   3.796622   5.525534
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784317   0.000000
     8  H    3.785017   1.086127   0.000000
     9  H    2.608486   1.083135   1.759123   0.000000
    10  H    3.124766   1.085418   1.754964   1.755325   0.000000
    11  C    2.822449   3.298631   3.628698   3.121323   4.284664
    12  O    3.605538   4.489236   4.795459   4.309006   5.453931
    13  N    3.714544   3.829140   3.996783   4.313984   4.595738
    14  H    3.408535   4.048566   4.428477   4.554038   4.650145
    15  H    4.443116   4.045009   4.014171   4.713842   4.729259
    16  Cu   5.061657   5.507289   5.579665   5.737246   6.413050
    17  H    7.703087   8.990897   9.302808   9.335764   9.626787
    18  H    9.138408  10.686329  11.024435  10.834173  11.418426
    19  H    9.582354  10.743055  10.914146  10.912574  11.567613
    20  C    9.161111  10.449007  10.691635  10.668239  11.204201
    21  C    7.872255   9.029365   9.261882   9.315710   9.762179
    22  H    8.647579   9.192985   9.170722   9.531723  10.021988
    23  C    8.256015   8.948742   9.012551   9.346660   9.699775
    24  H    7.552255   8.055897   8.088383   8.528598   8.776408
    25  O    8.108037   9.251779   9.421725   9.223877  10.178544
    26  C    6.683698   7.999096   8.295709   8.151508   8.786568
    27  H    9.934628  11.158577  11.380873  11.452574  11.871005
    28  N    5.388535   6.634490   6.969579   6.864306   7.375553
    29  C    7.025171   8.075391   8.245650   8.123773   8.982543
    30  O    6.570442   7.274766   7.335355   7.319916   8.238556
    31  H    8.445089   9.412827   9.506432   9.332191  10.389605
    32  H    9.133298   9.786506   9.834140  10.249804  10.485471
    33  Cl   6.305691   5.721314   5.354116   6.020311   6.689906
    34  H    3.045620   2.114935   2.469387   3.036790   2.413032
    35  H    3.785521   2.643360   2.401086   3.031150   3.633234
    36  O    2.710571   3.027809   3.426852   2.438514   3.982047
    37  H    3.273663   3.940533   4.334628   3.234356   4.853674
    38  H    6.805653   8.445288   8.850359   8.508239   9.199459
    39  H    5.613941   6.776116   7.112498   7.143024   7.417622
    40  H    4.725550   6.337557   6.813859   6.472995   7.035649
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206696   0.000000
    13  N    2.412141   2.654159   0.000000
    14  H    2.866666   3.059729   1.009503   0.000000
    15  H    3.247657   3.562635   1.008692   1.610888   0.000000
    16  Cu   2.917496   2.285853   2.046488   2.593631   2.546682
    17  H    6.705409   5.910603   5.317452   4.989639   5.577719
    18  H    7.922753   6.882975   7.132699   6.915318   7.561562
    19  H    7.897092   6.835218   7.074250   7.094385   7.383657
    20  C    7.749379   6.744502   6.754622   6.632132   7.066133
    21  C    6.498363   5.597798   5.290726   5.157322   5.570076
    22  H    6.719457   5.881832   5.436809   5.672415   5.464193
    23  C    6.635113   5.857061   5.123300   5.181116   5.145945
    24  H    5.991707   5.365809   4.241600   4.325123   4.152621
    25  O    6.105170   4.939472   5.986529   6.191545   6.515782
    26  C    5.219662   4.225507   4.463632   4.373024   4.982931
    27  H    8.613399   7.664679   7.401207   7.238659   7.604587
    28  N    4.115198   3.327331   3.094375   2.904943   3.670510
    29  C    5.033266   3.924118   4.704687   4.915160   5.228721
    30  O    4.252905   3.212486   4.055249   4.492682   4.542992
    31  H    6.224085   5.068123   6.312566   6.647416   6.822491
    32  H    7.636943   6.903873   5.966029   5.962547   5.878055
    33  Cl   3.802738   3.595977   3.124874   4.058262   3.026006
    34  H    3.445965   4.358068   2.538451   2.504763   2.506094
    35  H    2.075591   2.926472   2.068730   2.883082   2.227196
    36  O    1.307812   2.208154   3.598835   3.985278   4.351710
    37  H    1.867656   2.291104   4.277241   4.640323   5.095802
    38  H    5.607455   4.571738   5.139474   4.923457   5.771317
    39  H    4.663944   4.065630   3.159519   2.784501   3.539802
    40  H    3.814935   3.053642   3.197941   2.829185   3.956934
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.338918   0.000000
    18  H    5.690796   2.474360   0.000000
    19  H    5.352233   3.039254   1.758391   0.000000
    20  C    5.247947   2.115803   1.085557   1.083895   0.000000
    21  C    3.936349   1.087939   2.169689   2.176036   1.523393
    22  H    3.825154   3.052934   3.794864   2.619905   2.798871
    23  C    3.785552   2.133233   3.471025   2.779750   2.520240
    24  H    3.179224   2.495047   4.323578   3.798355   3.478306
    25  O    4.045589   4.030331   3.237121   2.532818   3.060659
    26  C    2.977672   2.091042   2.756164   2.906475   2.555530
    27  H    6.018092   2.409170   1.755881   1.753814   1.084961
    28  N    2.082187   2.600308   4.073968   4.296421   3.849119
    29  C    2.789022   3.419009   3.495097   2.985131   3.179378
    30  O    2.023103   4.227915   4.678290   4.014617   4.256914
    31  H    4.302843   4.914646   4.126443   3.199638   3.890826
    32  H    4.798173   2.453744   3.738153   3.076359   2.735840
    33  Cl   2.279749   6.100894   7.386544   6.586964   6.731726
    34  H    4.560702   7.438822   9.419616   9.530897   9.110512
    35  H    3.247653   7.249100   8.855085   8.597625   8.454640
    36  O    4.190418   7.938753   9.033114   9.043157   8.927716
    37  H    4.495305   8.121627   8.960376   8.979839   8.927369
    38  H    3.798320   2.437676   2.418688   3.102358   2.667634
    39  H    2.625061   2.215839   4.229103   4.550097   3.930907
    40  H    2.570154   3.189418   4.441766   4.938452   4.444571
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175268   0.000000
    23  C    1.524380   1.087442   0.000000
    24  H    2.183896   1.758595   1.085047   0.000000
    25  O    3.075075   3.254603   3.681736   4.247830   0.000000
    26  C    1.547087   2.884684   2.560925   2.804663   2.369998
    27  H    2.138889   3.146926   2.755709   3.740526   4.083987
    28  N    2.502656   3.553552   3.068214   2.751253   3.570983
    29  C    2.549586   2.786757   3.032482   3.317487   1.297080
    30  O    3.416061   3.088160   3.468083   3.444639   2.204753
    31  H    3.917481   3.656768   4.283579   4.795986   0.961540
    32  H    2.145468   1.751078   1.084545   1.747972   4.547550
    33  Cl   5.541384   4.504784   4.832704   4.165277   5.287924
    34  H    7.619123   7.868688   7.458021   6.491723   8.469184
    35  H    7.063164   6.834687   6.765006   5.903305   7.118862
    36  O    7.731864   7.965545   7.919752   7.295653   7.090429
    37  H    7.847589   8.127071   8.145744   7.630713   6.865477
    38  H    2.141524   3.812896   3.467952   3.809504   2.541333
    39  H    2.470224   3.627418   2.888376   2.412568   4.330510
    40  H    3.247614   4.520050   4.028571   3.737641   4.002208
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.477948   0.000000
    28  N    1.476948   4.613294   0.000000
    29  C    1.506348   4.176010   2.392178   0.000000
    30  O    2.389351   5.176790   2.625131   1.217274   0.000000
    31  H    3.211202   4.856816   4.249818   1.868104   2.295064
    32  H    3.488902   2.525300   4.003203   4.052812   4.534947
    33  Cl   4.902492   7.389544   4.271816   4.268834   3.157459
    34  H    6.841453   9.685201   5.388390   7.199515   6.544997
    35  H    6.108648   9.168370   4.891983   5.937648   4.984222
    36  O    6.387696   9.827749   5.342008   6.123247   5.334498
    37  H    6.416228   9.884514   5.539383   6.032369   5.294264
    38  H    1.083931   3.636716   2.114934   2.099501   3.116339
    39  H    2.054334   4.492577   1.008742   3.195499   3.449497
    40  H    2.048371   5.250730   1.009094   2.934724   3.179794
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.149616   0.000000
    33  Cl   5.185013   5.698710   0.000000
    34  H    8.787814   8.173850   5.081226   0.000000
    35  H    7.195679   7.645944   3.078177   2.502411   0.000000
    36  O    7.127275   8.932531   4.798564   3.934825   2.703422
    37  H    6.843672   9.192908   5.184593   4.860964   3.530386
    38  H    3.449123   4.270800   5.832015   7.380964   6.770103
    39  H    5.056172   3.643838   4.639126   5.262805   5.148848
    40  H    4.680879   4.926653   4.849160   5.232209   4.925868
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960418   0.000000
    38  H    6.668646   6.591658   0.000000
    39  H    5.913075   6.229378   2.678640   0.000000
    40  H    4.931085   5.075146   2.205819   1.608674   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.28D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.728878    0.007612   -0.368692
      2          6           0       -3.906161   -0.927691   -0.714181
      3          6           0       -3.789343   -2.298320   -0.054513
      4          1           0       -2.834837   -2.779264   -0.251233
      5          1           0       -4.561501   -2.956753   -0.437945
      6          1           0       -3.918014   -2.230935    1.021756
      7          6           0       -5.267221   -0.291833   -0.451996
      8          1           0       -5.346255    0.679219   -0.932083
      9          1           0       -5.456299   -0.165538    0.607004
     10          1           0       -6.045973   -0.928591   -0.859694
     11          6           0       -2.389643    0.140548    1.101566
     12          8           0       -1.255701    0.150152    1.514114
     13          7           0       -1.490498   -0.362751   -1.079409
     14          1           0       -1.424980   -1.368493   -1.136735
     15          1           0       -1.552149   -0.034900   -2.031340
     16         29           0        0.185024    0.453753   -0.234388
     17          1           0        3.490502   -2.224164   -1.088079
     18          1           0        5.212255   -2.051235    0.680570
     19          1           0        5.450036   -0.353453    0.289502
     20          6           0        5.126436   -1.308956   -0.106887
     21          6           0        3.708988   -1.247409   -0.661668
     22          1           0        3.811706    0.795606   -1.401485
     23          6           0        3.584157   -0.203517   -1.765498
     24          1           0        2.594024   -0.183213   -2.208840
     25          8           0        3.657537    0.540823    1.839465
     26          6           0        2.641569   -1.085227    0.446390
     27          1           0        5.806671   -1.587006   -0.905078
     28          7           0        1.277469   -1.311443   -0.072682
     29          6           0        2.641523    0.283550    1.075304
     30          8           0        1.750179    1.088994    0.879032
     31          1           0        3.600105    1.433143    2.193055
     32          1           0        4.288940   -0.429242   -2.558321
     33         17           0       -0.324947    2.535797   -1.010455
     34          1           0       -3.823861   -1.065331   -1.790415
     35          1           0       -2.981749    1.015727   -0.684926
     36          8           0       -3.428423    0.292648    1.881420
     37          1           0       -3.140622    0.412229    2.789866
     38          1           0        2.870621   -1.797631    1.230559
     39          1           0        1.319487   -1.801720   -0.953263
     40          1           0        0.774189   -1.919974    0.555545
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6220082      0.1759762      0.1684414
 Leave Link  202 at Tue Aug  3 01:14:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.0537259150 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2767
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     197
 GePol: Fraction of low-weight points (<1% of avg)   =       7.12%
 GePol: Cavity surface area                          =    369.580 Ang**2
 GePol: Cavity volume                                =    401.411 Ang**3
 Leave Link  301 at Tue Aug  3 01:14:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.45D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   595   595   595   595   595 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 01:14:56 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 01:14:56 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999714    0.022427    0.001982    0.008014 Ang=   2.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75806598020    
 Leave Link  401 at Tue Aug  3 01:15:02 2021, MaxMem=  4294967296 cpu:        85.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22968867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    298.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.57D-15 for   2746    459.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    152.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.87D-12 for   2493   2467.
 E= -2904.87577635388    
 DIIS: error= 1.12D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.87577635388     IErMin= 1 ErrMin= 1.12D-02
 ErrMax= 1.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-01 BMatP= 6.22D-01
 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.34D-03 MaxDP=1.70D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.33D-03    CP:  1.01D+00
 E= -2903.66182182167     Delta-E=        1.213954532211 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.09D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.87577635388     IErMin= 1 ErrMin= 1.12D-02
 ErrMax= 6.09D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D+01 BMatP= 6.22D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D+00 0.371D-01
 Coeff:      0.963D+00 0.371D-01
 Gap=     0.516 Goal=   None    Shift=    0.000
 Gap=     0.401 Goal=   None    Shift=    0.000
 RMSDP=2.79D-02 MaxDP=8.34D+00 DE= 1.21D+00 OVMax= 2.22D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.59D-03    CP:  1.13D+00  3.37D-01
 E= -2905.09176650363     Delta-E=       -1.429944681960 Rises=F Damp=F
 DIIS: error= 5.79D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09176650363     IErMin= 3 ErrMin= 5.79D-03
 ErrMax= 5.79D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-02 BMatP= 6.22D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.466D-01 0.556D-01 0.991D+00
 Coeff:     -0.466D-01 0.556D-01 0.991D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.67D-01 DE=-1.43D+00 OVMax= 2.10D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.31D-04    CP:  1.10D+00  3.65D-01  9.94D-01
 E= -2905.10199726783     Delta-E=       -0.010230764201 Rises=F Damp=F
 DIIS: error= 2.72D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10199726783     IErMin= 4 ErrMin= 2.72D-03
 ErrMax= 2.72D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-02 BMatP= 7.93D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-01 0.715D-02 0.385D+00 0.651D+00
 Coeff:     -0.432D-01 0.715D-02 0.385D+00 0.651D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.08D-04 MaxDP=1.38D-01 DE=-1.02D-02 OVMax= 5.02D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  1.12D+00  3.72D-01  1.04D+00  9.46D-01
 E= -2905.10353043467     Delta-E=       -0.001533166835 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10353043467     IErMin= 5 ErrMin= 3.52D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.56D-04 BMatP= 1.90D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-01-0.246D-02 0.772D-01 0.220D+00 0.718D+00
 Coeff:     -0.128D-01-0.246D-02 0.772D-01 0.220D+00 0.718D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=2.01D-02 DE=-1.53D-03 OVMax= 2.59D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.76D-05    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.04D-01
 E= -2905.10373935175     Delta-E=       -0.000208917086 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10373935175     IErMin= 6 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-04 BMatP= 8.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-02-0.966D-03-0.187D-02 0.575D-02 0.237D+00 0.762D+00
 Coeff:     -0.168D-02-0.966D-03-0.187D-02 0.575D-02 0.237D+00 0.762D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.04D-05 MaxDP=1.04D-02 DE=-2.09D-04 OVMax= 2.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  1.12D+00  3.69D-01  1.04D+00  9.43D-01  8.34D-01
                    CP:  1.18D+00
 E= -2905.10377680658     Delta-E=       -0.000037454831 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10377680658     IErMin= 7 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-05 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.657D-04-0.138D-01-0.301D-01 0.334D-02 0.385D+00
 Coeff-Com:  0.654D+00
 Coeff:      0.106D-02-0.657D-04-0.138D-01-0.301D-01 0.334D-02 0.385D+00
 Coeff:      0.654D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=7.42D-03 DE=-3.75D-05 OVMax= 2.12D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.12D+00  3.69D-01  1.04D+00  9.44D-01  8.66D-01
                    CP:  1.24D+00  1.01D+00
 E= -2905.10379722121     Delta-E=       -0.000020414622 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10379722121     IErMin= 8 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 3.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-03 0.668D-04-0.112D-02 0.105D-02-0.421D-01-0.130D+00
 Coeff-Com:  0.375D-01 0.113D+01
 Coeff:      0.430D-03 0.668D-04-0.112D-02 0.105D-02-0.421D-01-0.130D+00
 Coeff:      0.375D-01 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.38D-03 DE=-2.04D-05 OVMax= 3.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.69D-06    CP:  1.12D+00  3.69D-01  1.04D+00  9.45D-01  8.53D-01
                    CP:  1.30D+00  1.14D+00  1.29D+00
 E= -2905.10381605279     Delta-E=       -0.000018831585 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10381605279     IErMin= 9 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-03 0.516D-04 0.746D-02 0.984D-02-0.159D-01-0.208D+00
 Coeff-Com: -0.295D+00 0.162D+00 0.134D+01
 Coeff:     -0.412D-03 0.516D-04 0.746D-02 0.984D-02-0.159D-01-0.208D+00
 Coeff:     -0.295D+00 0.162D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.72D-03 DE=-1.88D-05 OVMax= 4.34D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.92D-06    CP:  1.12D+00  3.69D-01  1.04D+00  9.41D-01  8.45D-01
                    CP:  1.34D+00  1.36D+00  1.77D+00  1.92D+00
 E= -2905.10383686416     Delta-E=       -0.000020811369 Rises=F Damp=F
 DIIS: error= 9.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10383686416     IErMin=10 ErrMin= 9.64D-05
 ErrMax= 9.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-06 BMatP= 7.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-03-0.189D-04 0.391D-02 0.823D-03 0.346D-01 0.493D-01
 Coeff-Com: -0.139D+00-0.101D+01 0.386D+00 0.168D+01
 Coeff:     -0.578D-03-0.189D-04 0.391D-02 0.823D-03 0.346D-01 0.493D-01
 Coeff:     -0.139D+00-0.101D+01 0.386D+00 0.168D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.14D-05 MaxDP=2.79D-03 DE=-2.08D-05 OVMax= 6.89D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.85D-06    CP:  1.12D+00  3.69D-01  1.04D+00  9.40D-01  8.46D-01
                    CP:  1.37D+00  1.51D+00  2.33D+00  3.00D+00  2.35D+00
 E= -2905.10385960289     Delta-E=       -0.000022738729 Rises=F Damp=F
 DIIS: error= 5.21D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10385960289     IErMin=11 ErrMin= 5.21D-05
 ErrMax= 5.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-06 BMatP= 4.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-03-0.343D-04-0.547D-02-0.287D-02 0.289D-01 0.166D+00
 Coeff-Com:  0.146D+00-0.440D+00-0.760D+00 0.496D+00 0.137D+01
 Coeff:      0.161D-03-0.343D-04-0.547D-02-0.287D-02 0.289D-01 0.166D+00
 Coeff:      0.146D+00-0.440D+00-0.760D+00 0.496D+00 0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=4.69D-03 DE=-2.27D-05 OVMax= 5.75D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.12D+00  3.69D-01  1.04D+00  9.40D-01  8.38D-01
                    CP:  1.35D+00  1.60D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2905.10386888219     Delta-E=       -0.000009279296 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10386888219     IErMin=12 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-07 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-03-0.115D-04-0.441D-02-0.689D-03 0.815D-02 0.785D-01
 Coeff-Com:  0.114D+00 0.329D-01-0.482D+00-0.219D+00 0.685D+00 0.787D+00
 Coeff:      0.247D-03-0.115D-04-0.441D-02-0.689D-03 0.815D-02 0.785D-01
 Coeff:      0.114D+00 0.329D-01-0.482D+00-0.219D+00 0.685D+00 0.787D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=5.84D-04 DE=-9.28D-06 OVMax= 1.90D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  1.12D+00  3.69D-01  1.04D+00  9.41D-01  8.37D-01
                    CP:  1.35D+00  1.58D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.31D+00
 E= -2905.10387003893     Delta-E=       -0.000001156745 Rises=F Damp=F
 DIIS: error= 7.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10387003893     IErMin=13 ErrMin= 7.92D-06
 ErrMax= 7.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-07 BMatP= 7.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04 0.686D-05-0.579D-04 0.498D-03-0.361D-02-0.141D-01
 Coeff-Com: -0.407D-02 0.802D-01 0.592D-01-0.143D+00-0.144D+00 0.184D+00
 Coeff-Com:  0.984D+00
 Coeff:      0.307D-04 0.686D-05-0.579D-04 0.498D-03-0.361D-02-0.141D-01
 Coeff:     -0.407D-02 0.802D-01 0.592D-01-0.143D+00-0.144D+00 0.184D+00
 Coeff:      0.984D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=4.06D-04 DE=-1.16D-06 OVMax= 5.26D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.39D-01
                    CP:  1.35D+00  1.58D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.42D+00  1.18D+00
 E= -2905.10387021946     Delta-E=       -0.000000180527 Rises=F Damp=F
 DIIS: error= 6.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10387021946     IErMin=14 ErrMin= 6.73D-06
 ErrMax= 6.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-08 BMatP= 1.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-04 0.754D-05 0.817D-03-0.281D-05-0.238D-02-0.178D-01
 Coeff-Com: -0.249D-01 0.624D-03 0.128D+00 0.139D-01-0.209D+00-0.102D+00
 Coeff-Com:  0.455D+00 0.758D+00
 Coeff:     -0.314D-04 0.754D-05 0.817D-03-0.281D-05-0.238D-02-0.178D-01
 Coeff:     -0.249D-01 0.624D-03 0.128D+00 0.139D-01-0.209D+00-0.102D+00
 Coeff:      0.455D+00 0.758D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.45D-04 DE=-1.81D-07 OVMax= 1.31D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.94D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.38D-01
                    CP:  1.35D+00  1.58D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.45D+00  1.33D+00  1.13D+00
 E= -2905.10387028371     Delta-E=       -0.000000064251 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10387028371     IErMin=15 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-08 BMatP= 5.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04-0.163D-05 0.573D-04 0.988D-04 0.138D-02 0.246D-02
 Coeff-Com: -0.146D-02-0.208D-01-0.148D-01 0.458D-01 0.404D-01-0.672D-01
 Coeff-Com: -0.332D+00-0.117D-01 0.136D+01
 Coeff:     -0.156D-04-0.163D-05 0.573D-04 0.988D-04 0.138D-02 0.246D-02
 Coeff:     -0.146D-02-0.208D-01-0.148D-01 0.458D-01 0.404D-01-0.672D-01
 Coeff:     -0.332D+00-0.117D-01 0.136D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.40D-07 MaxDP=7.56D-05 DE=-6.43D-08 OVMax= 1.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.38D-01
                    CP:  1.35D+00  1.57D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.47D+00  1.43D+00  1.29D+00  1.90D+00
 E= -2905.10387035346     Delta-E=       -0.000000069752 Rises=F Damp=F
 DIIS: error= 5.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10387035346     IErMin=16 ErrMin= 5.20D-06
 ErrMax= 5.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 2.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04-0.657D-05-0.551D-03-0.145D-03 0.146D-02 0.124D-01
 Coeff-Com:  0.185D-01 0.180D-02-0.941D-01-0.981D-02 0.150D+00 0.710D-01
 Coeff-Com: -0.330D+00-0.572D+00 0.129D+00 0.162D+01
 Coeff:      0.237D-04-0.657D-05-0.551D-03-0.145D-03 0.146D-02 0.124D-01
 Coeff:      0.185D-01 0.180D-02-0.941D-01-0.981D-02 0.150D+00 0.710D-01
 Coeff:     -0.330D+00-0.572D+00 0.129D+00 0.162D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.26D-04 DE=-6.98D-08 OVMax= 2.07D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.95D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.38D-01
                    CP:  1.35D+00  1.57D+00  2.79D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  1.49D+00  1.48D+00  1.40D+00  2.89D+00
                    CP:  2.27D+00
 E= -2905.10387043083     Delta-E=       -0.000000077367 Rises=F Damp=F
 DIIS: error= 3.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10387043083     IErMin=17 ErrMin= 3.72D-06
 ErrMax= 3.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.216D-05-0.157D-03 0.348D-04-0.116D-02-0.682D-03
 Coeff-Com:  0.770D-02 0.358D-01-0.249D-01-0.575D-01 0.227D-01 0.816D-01
 Coeff-Com:  0.132D+00-0.238D+00-0.103D+01 0.460D+00 0.161D+01
 Coeff:      0.142D-04-0.216D-05-0.157D-03 0.348D-04-0.116D-02-0.682D-03
 Coeff:      0.770D-02 0.358D-01-0.249D-01-0.575D-01 0.227D-01 0.816D-01
 Coeff:      0.132D+00-0.238D+00-0.103D+01 0.460D+00 0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.49D-04 DE=-7.74D-08 OVMax= 2.79D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.39D-01
                    CP:  1.35D+00  1.57D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.50D+00  1.57D+00  1.49D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00
 E= -2905.10387049378     Delta-E=       -0.000000062952 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10387049378     IErMin=18 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-05 0.268D-05 0.248D-03-0.313D-04-0.135D-02-0.663D-02
 Coeff-Com: -0.633D-02 0.123D-01 0.370D-01-0.154D-01-0.684D-01-0.406D-02
 Coeff-Com:  0.243D+00 0.230D+00-0.385D+00-0.856D+00 0.622D+00 0.120D+01
 Coeff:     -0.594D-05 0.268D-05 0.248D-03-0.313D-04-0.135D-02-0.663D-02
 Coeff:     -0.633D-02 0.123D-01 0.370D-01-0.154D-01-0.684D-01-0.406D-02
 Coeff:      0.243D+00 0.230D+00-0.385D+00-0.856D+00 0.622D+00 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.47D-07 MaxDP=1.11D-04 DE=-6.30D-08 OVMax= 1.75D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.42D-01  8.39D-01
                    CP:  1.35D+00  1.57D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.50D+00  1.58D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00
 E= -2905.10387050982     Delta-E=       -0.000000016044 Rises=F Damp=F
 DIIS: error= 4.80D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10387050982     IErMin=19 ErrMin= 4.80D-07
 ErrMax= 4.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-10 BMatP= 4.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-05 0.869D-06 0.812D-04-0.654D-06-0.113D-03-0.160D-02
 Coeff-Com: -0.282D-02-0.224D-02 0.112D-01 0.536D-02-0.167D-01-0.127D-01
 Coeff-Com:  0.301D-01 0.863D-01 0.119D+00-0.303D+00-0.154D+00 0.270D+00
 Coeff-Com:  0.971D+00
 Coeff:     -0.372D-05 0.869D-06 0.812D-04-0.654D-06-0.113D-03-0.160D-02
 Coeff:     -0.282D-02-0.224D-02 0.112D-01 0.536D-02-0.167D-01-0.127D-01
 Coeff:      0.301D-01 0.863D-01 0.119D+00-0.303D+00-0.154D+00 0.270D+00
 Coeff:      0.971D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.10D-07 MaxDP=5.08D-05 DE=-1.60D-08 OVMax= 4.35D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.12D+00  3.69D-01  1.04D+00  9.41D-01  8.39D-01
                    CP:  1.35D+00  1.57D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.50D+00  1.59D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00  1.36D+00
 E= -2905.10387051085     Delta-E=       -0.000000001030 Rises=F Damp=F
 DIIS: error= 2.38D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10387051085     IErMin=20 ErrMin= 2.38D-07
 ErrMax= 2.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-11 BMatP= 4.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-06-0.374D-06-0.234D-04 0.658D-05 0.207D-03 0.745D-03
 Coeff-Com:  0.412D-03-0.254D-02-0.340D-02 0.367D-02 0.717D-02-0.240D-02
 Coeff-Com: -0.327D-01-0.157D-01 0.937D-01 0.605D-01-0.139D+00-0.123D+00
 Coeff-Com:  0.261D+00 0.892D+00
 Coeff:      0.260D-06-0.374D-06-0.234D-04 0.658D-05 0.207D-03 0.745D-03
 Coeff:      0.412D-03-0.254D-02-0.340D-02 0.367D-02 0.717D-02-0.240D-02
 Coeff:     -0.327D-01-0.157D-01 0.937D-01 0.605D-01-0.139D+00-0.123D+00
 Coeff:      0.261D+00 0.892D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=9.48D-06 DE=-1.03D-09 OVMax= 8.03D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10387051091     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10387051091     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 6.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06-0.419D-05 0.145D-05-0.914D-05 0.935D-04 0.247D-03
 Coeff-Com:  0.356D-03-0.605D-03-0.720D-03 0.914D-03 0.866D-03-0.229D-02
 Coeff-Com: -0.799D-02-0.175D-01 0.334D-01 0.236D-01-0.305D-01-0.125D+00
 Coeff-Com: -0.891D-02 0.113D+01
 Coeff:      0.152D-06-0.419D-05 0.145D-05-0.914D-05 0.935D-04 0.247D-03
 Coeff:      0.356D-03-0.605D-03-0.720D-03 0.914D-03 0.866D-03-0.229D-02
 Coeff:     -0.799D-02-0.175D-01 0.334D-01 0.236D-01-0.305D-01-0.125D+00
 Coeff:     -0.891D-02 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=4.55D-06 DE=-5.18D-11 OVMax= 3.93D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00
 E= -2905.10387051082     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10387051091     IErMin=20 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.59D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-05-0.201D-05-0.190D-04-0.710D-04-0.548D-04 0.209D-03
 Coeff-Com:  0.454D-03-0.462D-03-0.929D-03 0.515D-03 0.561D-02 0.269D-02
 Coeff-Com: -0.155D-01-0.117D-01 0.216D-01 0.258D-01-0.330D-01-0.175D+00
 Coeff-Com: -0.168D+00 0.135D+01
 Coeff:      0.184D-05-0.201D-05-0.190D-04-0.710D-04-0.548D-04 0.209D-03
 Coeff:      0.454D-03-0.462D-03-0.929D-03 0.515D-03 0.561D-02 0.269D-02
 Coeff:     -0.155D-01-0.117D-01 0.216D-01 0.258D-01-0.330D-01-0.175D+00
 Coeff:     -0.168D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.83D-06 DE= 9.00D-11 OVMax= 3.71D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.20D+00
 E= -2905.10387051099     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10387051099     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-12 BMatP= 7.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.992D-06 0.228D-05-0.255D-04-0.703D-04-0.631D-04 0.102D-03
 Coeff-Com:  0.102D-03-0.207D-03 0.332D-04 0.169D-02 0.313D-02 0.528D-02
 Coeff-Com: -0.162D-01-0.683D-02 0.176D-01 0.536D-01-0.297D-01-0.604D+00
 Coeff-Com:  0.272D+00 0.130D+01
 Coeff:     -0.992D-06 0.228D-05-0.255D-04-0.703D-04-0.631D-04 0.102D-03
 Coeff:      0.102D-03-0.207D-03 0.332D-04 0.169D-02 0.313D-02 0.528D-02
 Coeff:     -0.162D-01-0.683D-02 0.176D-01 0.536D-01-0.297D-01-0.604D+00
 Coeff:      0.272D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=2.59D-06 DE=-1.76D-10 OVMax= 4.33D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.25D-09    CP:  1.00D+00  1.44D+00  1.60D+00
 E= -2905.10387051100     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 9.78D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10387051100     IErMin=20 ErrMin= 9.78D-08
 ErrMax= 9.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-12 BMatP= 5.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.420D-04 0.993D-05-0.228D-03-0.198D-03 0.533D-03
 Coeff-Com:  0.513D-03-0.787D-03-0.493D-02-0.126D-02 0.163D-01 0.712D-02
 Coeff-Com: -0.208D-01-0.244D-01 0.389D-01 0.177D+00 0.142D+00-0.145D+01
 Coeff-Com:  0.109D+00 0.201D+01
 Coeff:      0.115D-04 0.420D-04 0.993D-05-0.228D-03-0.198D-03 0.533D-03
 Coeff:      0.513D-03-0.787D-03-0.493D-02-0.126D-02 0.163D-01 0.712D-02
 Coeff:     -0.208D-01-0.244D-01 0.389D-01 0.177D+00 0.142D+00-0.145D+01
 Coeff:      0.109D+00 0.201D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.40D-06 DE=-7.28D-12 OVMax= 7.71D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.47D-09    CP:  1.00D+00  1.73D+00  2.76D+00  2.22D+00
 E= -2905.10387051104     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10387051104     IErMin=20 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-12 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04 0.511D-04 0.625D-05-0.998D-04 0.118D-04 0.217D-03
 Coeff-Com: -0.166D-03-0.184D-02-0.222D-02-0.136D-02 0.117D-01 0.191D-02
 Coeff-Com: -0.156D-01-0.284D-01 0.473D-01 0.405D+00-0.438D+00-0.764D+00
 Coeff-Com:  0.378D+00 0.141D+01
 Coeff:      0.261D-04 0.511D-04 0.625D-05-0.998D-04 0.118D-04 0.217D-03
 Coeff:     -0.166D-03-0.184D-02-0.222D-02-0.136D-02 0.117D-01 0.191D-02
 Coeff:     -0.156D-01-0.284D-01 0.473D-01 0.405D+00-0.438D+00-0.764D+00
 Coeff:      0.378D+00 0.141D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.75D-06 DE=-4.46D-11 OVMax= 5.62D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  2.05D+00  3.00D+00  2.98D+00  1.94D+00
 E= -2905.10387051099     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10387051104     IErMin=20 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D-05 0.169D-04 0.388D-04-0.807D-04-0.573D-04 0.931D-04
 Coeff-Com:  0.557D-03-0.325D-03-0.441D-02 0.235D-02 0.524D-02 0.894D-03
 Coeff-Com: -0.188D-01-0.280D-01 0.106D+00 0.222D+00-0.316D+00-0.395D+00
 Coeff-Com:  0.547D+00 0.878D+00
 Coeff:      0.654D-05 0.169D-04 0.388D-04-0.807D-04-0.573D-04 0.931D-04
 Coeff:      0.557D-03-0.325D-03-0.441D-02 0.235D-02 0.524D-02 0.894D-03
 Coeff:     -0.188D-01-0.280D-01 0.106D+00 0.222D+00-0.316D+00-0.395D+00
 Coeff:      0.547D+00 0.878D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.14D-09 MaxDP=7.57D-07 DE= 5.73D-11 OVMax= 1.71D-06

 Error on total polarization charges =  0.01645
 SCF Done:  E(UBHandHLYP) =  -2905.10387051     A.U. after   26 cycles
            NFock= 26  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900694026450D+03 PE=-1.120454797297D+04 EE= 3.233696350089D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 01:28:05 2021, MaxMem=  4294967296 cpu:     12319.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13073555D+03


 **** Warning!!: The largest beta MO coefficient is  0.12997499D+03

 Leave Link  801 at Tue Aug  3 01:28:05 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 01:28:10 2021, MaxMem=  4294967296 cpu:        64.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 01:28:10 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 01:42:46 2021, MaxMem=  4294967296 cpu:     13903.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.50D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.36D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.15D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.65D-03 5.19D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-05 5.42D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-07 5.07D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.46D-09 3.62D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-11 3.37D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.67D-15 5.16D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.94D-16 1.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 03:08:43 2021, MaxMem=  4294967296 cpu:     82197.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Tue Aug  3 03:09:04 2021, MaxMem=  4294967296 cpu:       323.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 03:09:04 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 03:19:00 2021, MaxMem=  4294967296 cpu:      9513.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.00676090D-01-4.54605682D+00 6.17452813D-01
 Polarizability= 2.40584623D+02-6.03488338D+00 2.09749790D+02
                 7.25661356D+00-1.42629351D+00 2.00377273D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000028651    0.000184738    0.000042377
      2        6           0.000038222   -0.000010987    0.000079829
      3        6          -0.000026775   -0.000033716   -0.000011388
      4        1           0.000027499   -0.000101287   -0.000039204
      5        1          -0.000022592    0.000021587    0.000009115
      6        1           0.000034175    0.000042151    0.000032511
      7        6           0.000053037   -0.000025472   -0.000001806
      8        1          -0.000035351    0.000008462   -0.000000393
      9        1          -0.000005643    0.000000273    0.000013746
     10        1          -0.000000530   -0.000005145   -0.000009335
     11        6           0.000161313   -0.000446619    0.000179447
     12        8           0.000070751    0.000280476    0.000351595
     13        7           0.000031744   -0.000098306   -0.000484287
     14        1           0.000456450   -0.000147014   -0.000019992
     15        1          -0.000121242    0.000086595    0.000108063
     16       29          -0.001149434   -0.000475805   -0.000076311
     17        1          -0.000158475   -0.000135549   -0.000006967
     18        1           0.000093985   -0.000005439    0.000047281
     19        1           0.000005287    0.000174622    0.000027812
     20        6          -0.000173846   -0.000115634    0.000279801
     21        6          -0.000490306    0.000296859   -0.000417587
     22        1           0.000026341   -0.000264394    0.000231321
     23        6           0.000311429    0.000311946    0.000116392
     24        1           0.000064908   -0.000026284   -0.000775413
     25        8          -0.000550171    0.000012758   -0.000664337
     26        6           0.000169701   -0.000088331    0.000160611
     27        1           0.000032067    0.000035992    0.000098661
     28        7          -0.000073677    0.000462038   -0.000174912
     29        6          -0.000185397    0.000769884   -0.000209302
     30        8           0.001448579   -0.000715583    0.000205085
     31        1           0.000047055    0.000066447    0.000097699
     32        1          -0.000109164    0.000022286   -0.000085165
     33       17           0.000278238   -0.000054549    0.000434796
     34        1          -0.000089708    0.000073075   -0.000007781
     35        1           0.000079782    0.000126579   -0.000138588
     36        8          -0.000109881    0.000021722   -0.000044302
     37        1          -0.000002022    0.000070345   -0.000036912
     38        1          -0.000882715   -0.000297113    0.000143740
     39        1           0.000510208   -0.000156184    0.000296320
     40        1           0.000217508    0.000134574    0.000247782
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001448579 RMS     0.000294480
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 03:19:00 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001331058 RMS     0.000261716
 Search for a local minimum.
 Step number   4 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26172D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.57D-04 DEPred=-6.19D-04 R= 5.77D-01
 TightC=F SS=  1.41D+00  RLast= 1.42D+00 DXNew= 5.0454D-01 4.2619D+00
 Trust test= 5.77D-01 RLast= 1.42D+00 DXMaxT set to 5.05D-01
 ITU=  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00077   0.00029   0.00175   0.00187   0.00217
     Eigenvalues ---    0.00266   0.00277   0.00301   0.00419   0.00481
     Eigenvalues ---    0.00696   0.01065   0.01467   0.01668   0.01935
     Eigenvalues ---    0.02010   0.02019   0.02659   0.03045   0.03618
     Eigenvalues ---    0.03722   0.03780   0.03876   0.04082   0.04267
     Eigenvalues ---    0.04490   0.04571   0.04592   0.04646   0.04689
     Eigenvalues ---    0.04750   0.04786   0.04804   0.04805   0.04852
     Eigenvalues ---    0.04869   0.04947   0.04994   0.05010   0.05021
     Eigenvalues ---    0.05175   0.05561   0.05903   0.05972   0.06137
     Eigenvalues ---    0.06285   0.07176   0.07941   0.08908   0.09504
     Eigenvalues ---    0.10960   0.12526   0.12622   0.12899   0.12967
     Eigenvalues ---    0.13027   0.13371   0.13445   0.13901   0.14239
     Eigenvalues ---    0.15127   0.15180   0.15404   0.15636   0.16122
     Eigenvalues ---    0.16166   0.16726   0.17275   0.18778   0.19105
     Eigenvalues ---    0.19544   0.19578   0.20804   0.20899   0.24641
     Eigenvalues ---    0.25565   0.26277   0.27170   0.27272   0.30278
     Eigenvalues ---    0.30449   0.30959   0.31596   0.32001   0.33693
     Eigenvalues ---    0.34237   0.34812   0.34894   0.34982   0.34990
     Eigenvalues ---    0.35161   0.35287   0.35311   0.35468   0.35516
     Eigenvalues ---    0.35684   0.35756   0.36008   0.36151   0.36257
     Eigenvalues ---    0.36326   0.36501   0.38475   0.46934   0.47082
     Eigenvalues ---    0.47400   0.47437   0.48434   0.50195   0.54966
     Eigenvalues ---    0.55074   0.70556   0.80472   0.89081
 Eigenvalue     1 is  -7.69D-04 should be greater than     0.000000 Eigenvector:
                          D47       D45       D49       D62       D61
   1                    0.25737   0.25032   0.24580   0.21386   0.20709
                          D52       D60       D53       D96       D51
   1                    0.20188   0.19744   0.18974  -0.18770   0.18555
 RFO step:  Lambda=-8.15522377D-04 EMin=-7.69120161D-04
 I=     1 Eig=   -7.69D-04 Dot1= -1.05D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.05D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.66D-05.
 Quintic linear search produced a step of -0.27494.
 Iteration  1 RMS(Cart)=  0.13197155 RMS(Int)=  0.00364743
 Iteration  2 RMS(Cart)=  0.00964846 RMS(Int)=  0.00054420
 Iteration  3 RMS(Cart)=  0.00002751 RMS(Int)=  0.00054391
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00054391
 ITry= 1 IFail=0 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91542   0.00005  -0.00020   0.00096   0.00076   2.91618
    R2        2.86243   0.00045   0.00036   0.00055   0.00091   2.86334
    R3        2.78750   0.00006   0.00004   0.00072   0.00076   2.78827
    R4        2.05298   0.00014   0.00022  -0.00016   0.00007   2.05305
    R5        2.88295   0.00007  -0.00011   0.00069   0.00059   2.88354
    R6        2.88178  -0.00003   0.00025  -0.00044  -0.00019   2.88159
    R7        2.05624  -0.00001   0.00007  -0.00017  -0.00011   2.05613
    R8        2.05371   0.00008  -0.00003   0.00078   0.00075   2.05446
    R9        2.04997   0.00000   0.00002  -0.00005  -0.00003   2.04994
   R10        2.05229   0.00003  -0.00001   0.00029   0.00029   2.05258
   R11        2.05248   0.00001   0.00007  -0.00017  -0.00010   2.05238
   R12        2.04683   0.00001  -0.00004  -0.00013  -0.00018   2.04665
   R13        2.05114   0.00001   0.00001   0.00001   0.00002   2.05116
   R14        2.28032   0.00020  -0.00386  -0.00008  -0.00394   2.27639
   R15        2.47141   0.00006  -0.00076  -0.00006  -0.00082   2.47059
   R16        1.90768   0.00018   0.00010  -0.00151  -0.00141   1.90627
   R17        1.90615  -0.00007   0.00002  -0.00016  -0.00015   1.90600
   R18        3.86730  -0.00047   0.00129   0.00865   0.00994   3.87724
   R19        3.93476  -0.00047  -0.00190   0.00255   0.00075   3.93552
   R20        3.82311   0.00027  -0.00213   0.00657   0.00325   3.82636
   R21        4.30810  -0.00028   0.00062  -0.00958  -0.00896   4.29914
   R22        2.05591   0.00015  -0.00020   0.00023   0.00002   2.05593
   R23        2.05140   0.00004   0.00019  -0.00009   0.00009   2.05150
   R24        2.04826   0.00017  -0.00035   0.00051   0.00016   2.04842
   R25        2.87880   0.00013   0.00059  -0.00106  -0.00047   2.87833
   R26        2.05028  -0.00006   0.00007  -0.00001   0.00007   2.05035
   R27        2.88066   0.00040   0.00059  -0.00087  -0.00028   2.88039
   R28        2.92357   0.00001  -0.00094  -0.00042  -0.00136   2.92222
   R29        2.05497  -0.00017  -0.00005  -0.00012  -0.00016   2.05480
   R30        2.05044   0.00026   0.00055  -0.00002   0.00054   2.05098
   R31        2.04949  -0.00002   0.00006  -0.00017  -0.00011   2.04939
   R32        2.45113  -0.00071   0.00017  -0.00056  -0.00040   2.45073
   R33        1.81705   0.00009  -0.00010   0.00006  -0.00004   1.81701
   R34        2.79103  -0.00094   0.00043  -0.00252  -0.00094   2.79009
   R35        2.84659  -0.00009   0.00111  -0.00116   0.00064   2.84722
   R36        2.04833   0.00011   0.00055  -0.00024   0.00031   2.04864
   R37        1.90625  -0.00014   0.00022  -0.00017   0.00006   1.90630
   R38        1.90691  -0.00003  -0.00070   0.00114   0.00045   1.90736
   R39        2.30031  -0.00133  -0.00035   0.00032  -0.00047   2.29985
   R40        1.81493  -0.00002   0.00004   0.00004   0.00008   1.81501
    A1        2.02803  -0.00027   0.00224  -0.00627  -0.00402   2.02402
    A2        1.96116  -0.00011   0.00061  -0.00592  -0.00529   1.95588
    A3        1.89627   0.00012  -0.00125   0.00203   0.00078   1.89705
    A4        1.87726   0.00039   0.00090   0.00705   0.00795   1.88521
    A5        1.82681  -0.00003  -0.00203   0.00036  -0.00169   1.82512
    A6        1.86309  -0.00009  -0.00094   0.00397   0.00303   1.86612
    A7        1.97078   0.00004   0.00159  -0.00365  -0.00205   1.96873
    A8        1.97120   0.00000  -0.00025   0.00357   0.00331   1.97451
    A9        1.81364   0.00002  -0.00047  -0.00041  -0.00088   1.81276
   A10        1.94831  -0.00004  -0.00025  -0.00113  -0.00137   1.94694
   A11        1.88414   0.00001  -0.00018   0.00127   0.00109   1.88523
   A12        1.86534  -0.00002  -0.00060   0.00059  -0.00001   1.86533
   A13        1.96771   0.00008   0.00045   0.00291   0.00336   1.97106
   A14        1.91556  -0.00003  -0.00037   0.00011  -0.00026   1.91529
   A15        1.94303  -0.00005  -0.00033  -0.00084  -0.00117   1.94186
   A16        1.86772  -0.00003  -0.00002  -0.00020  -0.00022   1.86750
   A17        1.88694   0.00000   0.00013  -0.00138  -0.00124   1.88570
   A18        1.87928   0.00003   0.00015  -0.00074  -0.00060   1.87868
   A19        1.94093   0.00005   0.00011   0.00035   0.00047   1.94139
   A20        1.95252   0.00000   0.00011  -0.00004   0.00007   1.95259
   A21        1.90833  -0.00003  -0.00007  -0.00057  -0.00064   1.90769
   A22        1.89148  -0.00001  -0.00006   0.00024   0.00018   1.89167
   A23        1.88206  -0.00002  -0.00017   0.00015  -0.00002   1.88204
   A24        1.88641   0.00001   0.00007  -0.00014  -0.00007   1.88634
   A25        2.14480   0.00062   0.00073   0.00351   0.00424   2.14904
   A26        1.99448  -0.00047  -0.00016  -0.00257  -0.00272   1.99175
   A27        2.14315  -0.00016  -0.00066  -0.00094  -0.00160   2.14155
   A28        1.90921   0.00032   0.00147  -0.00225  -0.00080   1.90841
   A29        1.89841   0.00002  -0.00036   0.00080   0.00032   1.89873
   A30        1.96950  -0.00034  -0.00100   0.01101   0.00994   1.97945
   A31        1.84854   0.00000   0.00090  -0.00131  -0.00031   1.84823
   A32        1.94744  -0.00019   0.00325  -0.00144   0.00185   1.94929
   A33        1.88603   0.00021  -0.00436  -0.00760  -0.01188   1.87415
   A34        1.69450  -0.00041  -0.00171  -0.00403  -0.00748   1.68702
   A35        1.61148   0.00041  -0.00551  -0.01216  -0.01891   1.59257
   A36        1.38732  -0.00008   0.00130  -0.00344   0.00033   1.38765
   A37        2.73391   0.00004   0.02573   0.07099   0.09679   2.83070
   A38        1.64451  -0.00007  -0.00271   0.00096   0.00109   1.64560
   A39        1.89009  -0.00002   0.00031   0.00018   0.00049   1.89058
   A40        1.94481   0.00014  -0.00016   0.00011  -0.00006   1.94475
   A41        1.88479  -0.00009  -0.00025   0.00045   0.00020   1.88499
   A42        1.95558  -0.00014  -0.00008  -0.00020  -0.00028   1.95530
   A43        1.88366  -0.00003   0.00039  -0.00078  -0.00039   1.88327
   A44        1.90265   0.00013  -0.00019   0.00023   0.00004   1.90270
   A45        1.86850   0.00037  -0.00084   0.00207   0.00122   1.86971
   A46        1.89078  -0.00020   0.00148   0.00018   0.00166   1.89244
   A47        1.80933  -0.00002  -0.00077   0.00129   0.00051   1.80984
   A48        1.94719  -0.00024  -0.00103   0.00161   0.00058   1.94777
   A49        1.96641  -0.00104   0.00156   0.00119   0.00274   1.96916
   A50        1.97180   0.00114  -0.00037  -0.00594  -0.00631   1.96549
   A51        1.94943  -0.00054  -0.00208   0.00074  -0.00134   1.94809
   A52        1.96428   0.00080   0.00278  -0.00411  -0.00133   1.96295
   A53        1.91092   0.00002  -0.00008   0.00229   0.00222   1.91314
   A54        1.88654   0.00004  -0.00033   0.00044   0.00010   1.88665
   A55        1.87543   0.00014  -0.00040   0.00013  -0.00026   1.87518
   A56        1.87361  -0.00049   0.00004   0.00066   0.00070   1.87431
   A57        1.93256   0.00015  -0.00058   0.00093   0.00035   1.93291
   A58        1.94923   0.00049   0.00408  -0.00844  -0.00538   1.94385
   A59        1.97611  -0.00050   0.00690  -0.01045  -0.00452   1.97159
   A60        1.87911   0.00015   0.00042   0.00612   0.00712   1.88623
   A61        1.86072   0.00016   0.00234  -0.00344   0.00169   1.86241
   A62        1.92704  -0.00055  -0.00847   0.00869  -0.00027   1.92677
   A63        1.87044   0.00021  -0.00649   0.00858   0.00150   1.87194
   A64        1.96278  -0.00001   0.00509  -0.00807   0.00048   1.96326
   A65        1.94561   0.00047  -0.01266   0.02062   0.00679   1.95240
   A66        1.87331  -0.00006   0.00811  -0.01579  -0.00860   1.86471
   A67        1.92066  -0.00034   0.00076  -0.00296  -0.00343   1.91723
   A68        1.91156  -0.00013  -0.00139   0.00445   0.00242   1.91397
   A69        1.84538   0.00008  -0.00004   0.00193   0.00233   1.84770
   A70        2.01106   0.00009  -0.00003   0.00083  -0.00027   2.01079
   A71        2.13806  -0.00023  -0.00154   0.00233  -0.00029   2.13777
   A72        2.13407   0.00014   0.00149  -0.00315   0.00056   2.13462
   A73        2.03473  -0.00012   0.00176  -0.00318  -0.00067   2.03406
   A74        1.91824   0.00000  -0.00005   0.00011   0.00006   1.91831
   A75        3.08182  -0.00049  -0.00041  -0.00747  -0.00715   3.07466
   A76        3.30046  -0.00030  -0.01853  -0.02461  -0.04302   3.25744
    D1       -0.87474  -0.00014  -0.00443  -0.00117  -0.00560  -0.88034
    D2        1.35656  -0.00016  -0.00360  -0.00281  -0.00642   1.35015
    D3       -2.91175  -0.00018  -0.00471  -0.00065  -0.00536  -2.91712
    D4        1.29774   0.00008  -0.00072  -0.00179  -0.00251   1.29523
    D5       -2.75414   0.00006   0.00010  -0.00343  -0.00333  -2.75747
    D6       -0.73927   0.00004  -0.00101  -0.00127  -0.00228  -0.74155
    D7       -2.92793  -0.00002  -0.00232   0.00088  -0.00144  -2.92937
    D8       -0.69663  -0.00004  -0.00150  -0.00076  -0.00226  -0.69889
    D9        1.31824  -0.00006  -0.00261   0.00140  -0.00121   1.31703
   D10        2.40621   0.00014   0.01388  -0.02525  -0.01138   2.39483
   D11       -0.77637  -0.00005   0.01166  -0.02524  -0.01359  -0.78996
   D12        0.19128   0.00016   0.01053  -0.01847  -0.00793   0.18335
   D13       -2.99130  -0.00003   0.00831  -0.01845  -0.01014  -3.00143
   D14       -1.78585   0.00011   0.01214  -0.02610  -0.01395  -1.79980
   D15        1.31476  -0.00008   0.00992  -0.02608  -0.01615   1.29861
   D16       -0.65175  -0.00008  -0.00295   0.06469   0.06175  -0.59000
   D17        1.35980   0.00010  -0.00127   0.06235   0.06112   1.42092
   D18       -2.83073   0.00016  -0.00759   0.06033   0.05269  -2.77803
   D19        1.60178  -0.00021   0.00117   0.05763   0.05880   1.66058
   D20       -2.66985  -0.00003   0.00285   0.05529   0.05817  -2.61168
   D21       -0.57719   0.00004  -0.00347   0.05326   0.04974  -0.52745
   D22       -2.72881  -0.00011  -0.00117   0.06306   0.06191  -2.66690
   D23       -0.71726   0.00007   0.00051   0.06072   0.06128  -0.65599
   D24        1.37540   0.00013  -0.00581   0.05870   0.05285   1.42825
   D25       -0.92398  -0.00005  -0.00035   0.00890   0.00854  -0.91544
   D26       -3.00411  -0.00005  -0.00036   0.00720   0.00684  -2.99728
   D27        1.20017  -0.00004  -0.00010   0.00858   0.00848   1.20865
   D28        3.11597  -0.00005  -0.00114   0.00804   0.00689   3.12286
   D29        1.03584  -0.00004  -0.00116   0.00634   0.00518   1.04102
   D30       -1.04306  -0.00003  -0.00089   0.00772   0.00683  -1.03623
   D31        1.07083  -0.00001  -0.00016   0.00718   0.00701   1.07784
   D32       -1.00930   0.00000  -0.00018   0.00548   0.00530  -1.00400
   D33       -3.08820   0.00001   0.00009   0.00686   0.00695  -3.08125
   D34        0.90767   0.00000  -0.00209  -0.00105  -0.00315   0.90452
   D35       -1.21008  -0.00001  -0.00217  -0.00159  -0.00376  -1.21384
   D36        2.98406   0.00000  -0.00228  -0.00101  -0.00329   2.98077
   D37       -3.13251   0.00002  -0.00032  -0.00403  -0.00435  -3.13686
   D38        1.03293   0.00000  -0.00040  -0.00456  -0.00497   1.02796
   D39       -1.05612   0.00002  -0.00051  -0.00399  -0.00450  -1.06061
   D40       -1.07603   0.00000  -0.00104  -0.00276  -0.00380  -1.07983
   D41        3.08940  -0.00002  -0.00112  -0.00329  -0.00441   3.08499
   D42        1.00036  -0.00001  -0.00122  -0.00272  -0.00394   0.99642
   D43       -3.09468   0.00015   0.00207   0.00014   0.00221  -3.09247
   D44        0.00597  -0.00002  -0.00010   0.00027   0.00017   0.00614
   D45        2.24094  -0.00002  -0.02793  -0.15019  -0.17747   2.06346
   D46       -1.27448   0.00002  -0.00287  -0.07959  -0.08277  -1.35725
   D47        0.08294  -0.00005  -0.03164  -0.15442  -0.18545  -0.10251
   D48        2.85072   0.00000  -0.00657  -0.08382  -0.09075   2.75996
   D49       -1.94248  -0.00007  -0.03188  -0.14748  -0.17901  -2.12149
   D50        0.82529  -0.00002  -0.00682  -0.07688  -0.08431   0.74098
   D51        2.28391  -0.00022  -0.05849  -0.11133  -0.17032   2.11359
   D52        0.18212  -0.00031  -0.06723  -0.12113  -0.18868  -0.00656
   D53       -1.87099  -0.00014  -0.06418  -0.11384  -0.17754  -2.04854
   D54        3.07846  -0.00003   0.04527  -0.08289  -0.03753   3.04093
   D55        0.91183   0.00007   0.05014  -0.08868  -0.03859   0.87325
   D56       -1.10125  -0.00024   0.05243  -0.09275  -0.03994  -1.14119
   D57       -0.22200   0.00028   0.06379  -0.05828   0.00549  -0.21651
   D58       -2.38862   0.00038   0.06867  -0.06407   0.00443  -2.38419
   D59        1.88148   0.00006   0.07095  -0.06813   0.00308   1.88456
   D60        1.10566  -0.00014   0.03340  -0.11846  -0.08557   1.02009
   D61       -1.06096  -0.00004   0.03828  -0.12425  -0.08663  -1.14759
   D62       -3.07405  -0.00036   0.04056  -0.12832  -0.08798   3.12116
   D63        0.08641  -0.00020  -0.03476   0.03348  -0.00147   0.08494
   D64       -2.65904  -0.00028  -0.06266  -0.04149  -0.10360  -2.76264
   D65       -1.07818   0.00004  -0.00166   0.00538   0.00372  -1.07446
   D66        3.13918   0.00019  -0.00235   0.00298   0.00062   3.13980
   D67        0.89974  -0.00031  -0.00228   0.00875   0.00647   0.90621
   D68        3.08413   0.00006  -0.00188   0.00521   0.00333   3.08746
   D69        1.01830   0.00021  -0.00258   0.00281   0.00024   1.01854
   D70       -1.22113  -0.00029  -0.00250   0.00858   0.00608  -1.21505
   D71        1.00035   0.00010  -0.00219   0.00615   0.00396   1.00431
   D72       -1.06548   0.00024  -0.00289   0.00375   0.00087  -1.06461
   D73        2.97827  -0.00025  -0.00281   0.00952   0.00671   2.98498
   D74       -3.12183   0.00013  -0.00915   0.01195   0.00280  -3.11903
   D75        1.03549  -0.00010  -0.00920   0.01381   0.00461   1.04010
   D76       -1.04671  -0.00001  -0.01098   0.01406   0.00308  -1.04363
   D77       -1.06938   0.00032  -0.00987   0.01552   0.00566  -1.06373
   D78        3.08793   0.00009  -0.00991   0.01739   0.00747   3.09540
   D79        1.00573   0.00018  -0.01170   0.01764   0.00594   1.01167
   D80        1.16718  -0.00035  -0.00891   0.01356   0.00465   1.17183
   D81       -0.95869  -0.00058  -0.00896   0.01542   0.00646  -0.95223
   D82       -3.04090  -0.00049  -0.01074   0.01568   0.00494  -3.03596
   D83       -0.91858   0.00008   0.01980  -0.01477   0.00590  -0.91268
   D84       -3.01919  -0.00014   0.00838   0.00331   0.01079  -3.00840
   D85        1.19967  -0.00020   0.01206  -0.00516   0.00693   1.20660
   D86       -2.93242   0.00014   0.02052  -0.01851   0.00288  -2.92954
   D87        1.25016  -0.00007   0.00909  -0.00043   0.00777   1.25793
   D88       -0.81417  -0.00013   0.01278  -0.00889   0.00391  -0.81026
   D89        1.12426   0.00039   0.02092  -0.01669   0.00510   1.12936
   D90       -0.97635   0.00017   0.00949   0.00140   0.00999  -0.96635
   D91       -3.04068   0.00011   0.01318  -0.00707   0.00613  -3.03454
   D92        3.12417   0.00011   0.01057  -0.01098  -0.00045   3.12373
   D93       -0.01766  -0.00005   0.00355  -0.00290   0.00068  -0.01698
   D94       -1.87118  -0.00009  -0.09062   0.09063   0.00016  -1.87102
   D95        0.30919   0.00025  -0.10289   0.10942   0.00679   0.31598
   D96        2.33071   0.00008  -0.10331   0.11262   0.00903   2.33974
   D97        0.29573  -0.00030  -0.07750   0.06992  -0.00769   0.28804
   D98        2.47609   0.00005  -0.08977   0.08871  -0.00106   2.47503
   D99       -1.78557  -0.00013  -0.09019   0.09192   0.00118  -1.78439
   D100       2.32177  -0.00024  -0.08809   0.08262  -0.00510   2.31667
   D101      -1.78105   0.00011  -0.10036   0.10141   0.00153  -1.77952
   D102       0.24047  -0.00006  -0.10079   0.10462   0.00377   0.24424
   D103      -1.24543   0.00039   0.06020  -0.06014   0.00002  -1.24541
   D104       1.89641   0.00055   0.06725  -0.06820  -0.00111   1.89530
   D105       2.88752  -0.00003   0.04858  -0.04040   0.00846   2.89599
   D106      -0.25383   0.00014   0.05564  -0.04846   0.00733  -0.24649
   D107       0.82393   0.00042   0.06040  -0.05306   0.00715   0.83108
   D108      -2.31742   0.00058   0.06745  -0.06113   0.00602  -2.31140
   D109      -3.06603   0.00022   0.00456  -0.00905  -0.00440  -3.07042
   D110       0.07531   0.00005  -0.00298  -0.00040  -0.00319   0.07212
         Item               Value     Threshold  Converged?
 Maximum Force            0.001331     0.000450     NO 
 RMS     Force            0.000262     0.000300     YES
 Maximum Displacement     0.529434     0.001800     NO 
 RMS     Displacement     0.137057     0.001200     NO 
 Predicted change in Energy=-2.522377D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 03:19:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.683629   -0.047763   -0.394374
      2          6           0       -3.803377   -1.057920   -0.721698
      3          6           0       -3.569459   -2.425990   -0.087629
      4          1           0       -2.586917   -2.834125   -0.311210
      5          1           0       -4.300117   -3.133978   -0.463987
      6          1           0       -3.678277   -2.383397    0.992244
      7          6           0       -5.198622   -0.527353   -0.410206
      8          1           0       -5.361243    0.444117   -0.867764
      9          1           0       -5.366652   -0.435298    0.655753
     10          1           0       -5.940237   -1.211540   -0.810267
     11          6           0       -2.319846    0.087938    1.070247
     12          8           0       -1.183049    0.157881    1.462538
     13          7           0       -1.446401   -0.328402   -1.147746
     14          1           0       -1.348725   -1.324879   -1.270551
     15          1           0       -1.536578    0.056753   -2.075553
     16         29           0        0.229273    0.498981   -0.300854
     17          1           0        3.384205   -2.418212   -0.833326
     18          1           0        5.113254   -2.165932    0.917776
     19          1           0        5.441645   -0.528726    0.365397
     20          6           0        5.068029   -1.499899    0.061684
     21          6           0        3.656685   -1.417374   -0.505126
     22          1           0        3.873976    0.533609   -1.439605
     23          6           0        3.588172   -0.481133   -1.705979
     24          1           0        2.598174   -0.447136   -2.149482
     25          8           0        3.696990    0.631737    1.780408
     26          6           0        2.596911   -1.083528    0.570367
     27          1           0        5.733389   -1.889414   -0.701724
     28          7           0        1.227508   -1.292865    0.059667
     29          6           0        2.669176    0.345190    1.043277
     30          8           0        1.823007    1.170159    0.752446
     31          1           0        3.687514    1.559659    2.032180
     32          1           0        4.275324   -0.821664   -2.472776
     33         17           0       -0.308835    2.551498   -1.121389
     34          1           0       -3.743099   -1.172962   -1.801979
     35          1           0       -3.013800    0.945013   -0.687129
     36          8           0       -3.349866    0.174122    1.870789
     37          1           0       -3.051719    0.301707    2.774844
     38          1           0        2.780095   -1.716772    1.431011
     39          1           0        1.253741   -1.879863   -0.760313
     40          1           0        0.683575   -1.798157    0.743453
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543177   0.000000
     3  C    2.556317   1.525903   0.000000
     4  H    2.789280   2.191616   1.087176   0.000000
     5  H    3.484624   2.150159   1.084782   1.745940   0.000000
     6  H    2.892615   2.170285   1.086177   1.758753   1.752331
     7  C    2.560360   1.524872   2.522509   3.485972   2.757662
     8  H    2.763270   2.168962   3.472264   4.330532   3.753904
     9  H    2.907157   2.174593   2.783052   3.796883   3.110336
    10  H    3.483223   2.144205   2.760015   3.758537   2.550622
    11  C    1.515213   2.593246   3.036782   3.243178   4.081188
    12  O    2.396279   3.621488   3.843743   3.750883   4.925845
    13  N    1.475487   2.503807   3.167191   2.877363   4.059862
    14  H    2.044672   2.529392   2.746527   2.175150   3.554448
    15  H    2.037894   2.865973   3.774714   3.545885   4.518303
    16  Cu   2.965244   4.343192   4.799093   4.363557   5.808647
    17  H    6.529190   7.316023   6.993538   6.008318   7.726418
    18  H    8.185339   9.133558   8.744597   7.826208   9.563364
    19  H    8.174880   9.323747   9.219807   8.380362  10.118159
    20  C    7.899677   8.916887   8.688276   7.779293   9.524111
    21  C    6.487503   7.471857   7.308131   6.405260   8.139970
    22  H    6.665785   7.873380   8.123534   7.372791   9.012148
    23  C    6.422119   7.479070   7.591654   6.753790   8.414584
    24  H    5.580085   6.587221   6.797558   5.996843   7.592524
    25  O    6.775227   8.085233   8.101885   7.474928   9.119848
    26  C    5.466959   6.529455   6.345021   5.542007   7.269335
    27  H    8.621621   9.572967   9.338523   8.382868  10.113194
    28  N    4.129579   5.096620   4.931182   4.130722   5.849662
    29  C    5.556418   6.854035   6.919462   6.290405   7.933946
    30  O    4.807110   6.228454   6.535802   6.050875   7.582740
    31  H    7.004530   8.399346   8.546499   8.010325   9.594964
    32  H    7.303815   8.269674   8.354844   7.470791   9.106054
    33  Cl   3.595046   5.039789   6.039513   5.903472   6.977618
    34  H    2.090431   1.088060   2.130546   2.513685   2.438457
    35  H    1.086426   2.153222   3.468691   3.821705   4.282823
    36  O    2.371512   2.905957   3.262546   3.793779   4.159048
    37  H    3.209605   3.826145   3.987749   4.424163   4.883898
    38  H    5.997492   6.957755   6.567046   5.752271   7.465178
    39  H    4.358140   5.123624   4.900410   3.982833   5.701398
    40  H    3.961893   4.777799   4.378718   3.589103   5.299011
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779067   0.000000
     8  H    3.779794   1.086075   0.000000
     9  H    2.599794   1.083041   1.759120   0.000000
    10  H    3.120698   1.085429   1.754920   1.755211   0.000000
    11  C    2.821155   3.295099   3.623927   3.119072   4.281613
    12  O    3.592413   4.483474   4.792655   4.301778   5.447182
    13  N    3.712658   3.829192   4.000146   4.316527   4.592210
    14  H    3.415774   4.024667   4.403622   4.543758   4.615917
    15  H    4.466832   4.065111   4.029500   4.729864   4.754128
    16  Cu   5.024853   5.525157   5.619454   5.753464   6.422479
    17  H    7.294695   8.798823   9.202009   9.095428   9.402224
    18  H    8.794536  10.525363  10.941462  10.625073  11.228387
    19  H    9.327686  10.668498  10.916479  10.812600  11.462795
    20  C    8.839931  10.323403  10.649544  10.505658  11.046510
    21  C    7.548310   8.900427   9.215188   9.150559   9.603978
    22  H    8.453363   9.192243   9.253339   9.524626   9.988013
    23  C    7.981247   8.881943   9.036079   9.261142   9.598249
    24  H    7.281029   7.988838   8.111070   8.444402   8.676536
    25  O    8.006672   9.234402   9.439258   9.195272  10.148173
    26  C    6.422276   7.876623   8.230075   7.990359   8.649014
    27  H    9.575647  11.020393  11.338598  11.276884  11.693796
    28  N    5.111329   6.488600   6.876690   6.676352   7.220801
    29  C    6.909265   8.048365   8.255271   8.082937   8.943212
    30  O    6.553578   7.316870   7.400383   7.367363   8.269373
    31  H    8.419266   9.449036   9.567346   9.372957  10.414060
    32  H    8.815052   9.700333   9.850974  10.144194  10.357299
    33  Cl   6.338278   5.821951   5.480165   6.136831   6.780114
    34  H    3.045822   2.114802   2.471050   3.036530   2.410891
    35  H    3.786837   2.649150   2.407076   3.040477   3.637296
    36  O    2.724077   3.018759   3.408549   2.432104   3.977203
    37  H    3.283295   3.929514   4.315412   3.223762   4.846285
    38  H    6.507493   8.274341   8.731277   8.283278   9.017914
    39  H    5.258307   6.601881   7.012163   6.922543   7.225128
    40  H    4.407965   6.127488   6.645573   6.202445   6.828840
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.204612   0.000000
    13  N    2.419863   2.668222   0.000000
    14  H    2.901459   3.113809   1.008756   0.000000
    15  H    3.241996   3.557148   1.008614   1.610039   0.000000
    16  Cu   2.923505   2.284853   2.051749   2.599396   2.542313
    17  H    6.514643   5.724252   5.272657   4.877209   5.646475
    18  H    7.768793   6.733521   7.118425   6.874105   7.623688
    19  H    7.817790   6.749943   7.055134   7.029887   7.415971
    20  C    7.623590   6.617145   6.728515   6.555929   7.114195
    21  C    6.361343   5.456754   5.257405   5.064441   5.622213
    22  H    6.697866   5.842697   5.397653   5.546095   5.468630
    23  C    6.552553   5.763020   5.067729   5.027371   5.166137
    24  H    5.902531   5.264065   4.168472   4.137749   4.165998
    25  O    6.082956   4.913285   5.995867   6.212563   6.526046
    26  C    5.079046   4.077397   4.457634   4.360651   5.038538
    27  H    8.479646   7.530775   7.361051   7.127314   7.650320
    28  N    3.938478   3.143803   3.088336   2.899565   3.744436
    29  C    4.995723   3.879498   4.710868   4.928129   5.243917
    30  O    4.293650   3.250433   4.067609   4.514158   4.530349
    31  H    6.259365   5.100183   6.327226   6.677747   6.813468
    32  H    7.541661   6.800004   5.893823   5.773084   5.891316
    33  Cl   3.862196   3.629096   3.096543   4.016208   2.939649
    34  H    3.444590   4.356842   2.533007   2.457340   2.540823
    35  H    2.074734   2.931262   2.071350   2.874937   2.213348
    36  O    1.307377   2.205000   3.603784   4.014920   4.344583
    37  H    1.867348   2.287960   4.284950   4.680940   5.087437
    38  H    5.421856   4.384271   5.142064   4.949664   5.837384
    39  H    4.471432   3.877036   3.138136   2.709461   3.642282
    40  H    3.561557   2.797759   3.205247   2.900077   4.039377
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.329797   0.000000
    18  H    5.695621   2.473786   0.000000
    19  H    5.354335   3.039763   1.758809   0.000000
    20  C    5.247906   2.116508   1.085606   1.083978   0.000000
    21  C    3.932086   1.087951   2.169466   2.175681   1.523146
    22  H    3.818614   3.052982   3.792174   2.616138   2.795494
    23  C    3.770571   2.134338   3.471097   2.779969   2.520415
    24  H    3.150279   2.497048   4.322957   3.796920   3.478181
    25  O    4.046522   4.028850   3.252213   2.528389   3.062292
    26  C    2.978099   2.090830   2.761209   2.905569   2.557058
    27  H    6.013354   2.411558   1.756079   1.753663   1.084997
    28  N    2.082585   2.591368   4.074018   4.293756   3.846098
    29  C    2.789886   3.416035   3.506423   2.984935   3.181567
    30  O    2.024823   4.222371   4.688556   4.016286   4.258700
    31  H    4.304360   4.911882   4.141818   3.196325   3.892245
    32  H    4.778272   2.455780   3.742329   3.082425   2.740779
    33  Cl   2.275008   6.198350   7.470702   6.690765   6.835506
    34  H    4.563826   7.299822   9.317621   9.458969   9.011998
    35  H    3.296312   7.229600   8.848882   8.647212   8.476690
    36  O    4.199023   7.705851   8.832241   8.947115   8.771326
    37  H    4.501527   7.863712   8.729532   8.867485   8.748562
    38  H    3.796790   2.446260   2.430799   3.103359   2.675207
    39  H    2.630501   2.198643   4.218254   4.542174   3.920312
    40  H    2.563945   3.188119   4.448337   4.938989   4.447157
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174121   0.000000
    23  C    1.524235   1.087355   0.000000
    24  H    2.183052   1.758823   1.085332   0.000000
    25  O    3.069877   3.226366   3.661314   4.220829   0.000000
    26  C    1.546370   2.878545   2.554845   2.793309   2.369917
    27  H    2.138732   3.142122   2.755674   3.742425   4.082169
    28  N    2.497078   3.547904   3.057638   2.733921   3.572588
    29  C    2.545458   2.766179   3.014261   3.290369   1.296871
    30  O    3.411625   3.068674   3.447670   3.411409   2.204181
    31  H    3.911725   3.625030   4.260110   4.764471   0.961518
    32  H    2.146913   1.750796   1.084489   1.748606   4.531713
    33  Cl   5.644208   4.655002   4.972451   4.301103   5.305897
    34  H    7.516540   7.814316   7.364468   6.392130   8.452536
    35  H    7.078797   6.940960   6.830665   5.964126   7.156925
    36  O    7.567667   7.954359   7.833198   7.206089   7.062277
    37  H    7.662645   8.110525   8.048526   7.532001   6.829560
    38  H    2.146316   3.808048   3.467059   3.803288   2.545245
    39  H    2.460317   3.626558   2.881024   2.406242   4.328148
    40  H    3.247049   4.514591   4.021312   3.722904   4.007534
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479248   0.000000
    28  N    1.476449   4.608531   0.000000
    29  C    1.506685   4.174672   2.393558   0.000000
    30  O    2.389808   5.173653   2.626985   1.217028   0.000000
    31  H    3.211347   4.853446   4.251980   1.868121   2.294736
    32  H    3.485164   2.530349   3.990549   4.037807   4.514784
    33  Cl   4.951648   7.510413   4.305156   4.292100   3.156598
    34  H    6.769915   9.567011   5.309146   7.177572   6.557198
    35  H    6.097241   9.194972   4.853297   5.970788   5.051512
    36  O    6.215862   9.663412   5.136590   6.078067   5.385294
    37  H    6.219776   9.698746   5.312874   5.977362   5.348575
    38  H    1.084095   3.646959   2.114429   2.101031   3.116222
    39  H    2.051576   4.480042   1.008772   3.194879   3.451831
    40  H    2.049758   5.253331   1.009329   2.937080   3.179510
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.129411   0.000000
    33  Cl   5.186478   5.849700   0.000000
    34  H    8.796704   8.054098   5.111651   0.000000
    35  H    7.258102   7.709800   3.175880   2.502116   0.000000
    36  O    7.174293   8.831855   4.883944   3.931728   2.692612
    37  H    6.895742   9.082128   5.269308   4.857979   3.521440
    38  H    3.452508   4.275100   5.854431   7.300686   6.718693
    39  H    5.054857   3.630742   4.712641   5.152978   5.118318
    40  H    4.686085   4.919180   4.835495   5.144467   4.821009
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960461   0.000000
    38  H    6.430031   6.315869   0.000000
    39  H    5.686364   5.982772   2.675491   0.000000
    40  H    4.629192   4.742194   2.207885   1.610303   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.727324    0.038168   -0.343229
      2          6           0       -3.857534   -0.937334   -0.733633
      3          6           0       -3.622378   -2.352879   -0.214681
      4          1           0       -2.645562   -2.746314   -0.484849
      5          1           0       -4.362505   -3.025053   -0.635570
      6          1           0       -3.715279   -2.396455    0.866638
      7          6           0       -5.245018   -0.427002   -0.359889
      8          1           0       -5.408625    0.578750   -0.735730
      9          1           0       -5.397040   -0.419886    0.712405
     10          1           0       -5.996308   -1.073502   -0.802333
     11          6           0       -2.341564    0.054388    1.121965
     12          8           0       -1.198813    0.087425    1.501597
     13          7           0       -1.502795   -0.186904   -1.135020
     14          1           0       -1.412685   -1.170776   -1.338649
     15          1           0       -1.604182    0.271772   -2.027567
     16         29           0        0.189747    0.562214   -0.249698
     17          1           0        3.319672   -2.317455   -1.061000
     18          1           0        5.075361   -2.214287    0.678693
     19          1           0        5.405189   -0.539615    0.254318
     20          6           0        5.021588   -1.481593   -0.120562
     21          6           0        3.602676   -1.347403   -0.657831
     22          1           0        3.817696    0.671165   -1.436259
     23          6           0        3.522186   -0.317639   -1.778722
     24          1           0        2.526075   -0.243645   -2.203263
     25          8           0        3.687985    0.511764    1.783555
     26          6           0        2.560559   -1.095927    0.456624
     27          1           0        5.673542   -1.811748   -0.922542
     28          7           0        1.182705   -1.257346   -0.048713
     29          6           0        2.647949    0.289952    1.041263
     30          8           0        1.802447    1.139468    0.830064
     31          1           0        3.687537    1.416560    2.108919
     32          1           0        4.196164   -0.598796   -2.580483
     33         17           0       -0.348300    2.676343   -0.895164
     34          1           0       -3.813592   -0.965717   -1.820435
     35          1           0       -3.055947    1.052723   -0.550609
     36          8           0       -3.359352    0.080897    1.942111
     37          1           0       -3.047395    0.134250    2.848931
     38          1           0        2.752529   -1.796939    1.260982
     39          1           0        1.193645   -1.776864   -0.913353
     40          1           0        0.645825   -1.813292    0.600464
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5938325      0.1810164      0.1700700
 Leave Link  202 at Tue Aug  3 03:19:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2168.2563315144 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    367.400 Ang**2
 GePol: Cavity volume                                =    400.465 Ang**3
 Leave Link  301 at Tue Aug  3 03:19:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.40D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 03:19:05 2021, MaxMem=  4294967296 cpu:        59.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 03:19:05 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999842   -0.017508   -0.003130    0.000237 Ang=  -2.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75770559516    
 Leave Link  401 at Tue Aug  3 03:19:12 2021, MaxMem=  4294967296 cpu:       105.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2723.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   2063    171.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2723.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.25D-10 for   2295   2288.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for   1201.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.62D-15 for   2117    216.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   2554.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.37D-16 for   2720    475.
 E= -2905.05626041285    
 DIIS: error= 3.81D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.05626041285     IErMin= 1 ErrMin= 3.81D-03
 ErrMax= 3.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.22D-03 MaxDP=6.08D-01              OVMax= 3.37D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.06D-03    CP:  1.03D+00
 E= -2905.10192652195     Delta-E=       -0.045666109100 Rises=F Damp=F
 DIIS: error= 7.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10192652195     IErMin= 2 ErrMin= 7.07D-04
 ErrMax= 7.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03
 Coeff-Com: -0.857D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.851D-01 0.109D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.37D-04 MaxDP=2.37D-01 DE=-4.57D-02 OVMax= 1.04D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.47D-04    CP:  1.05D+00  1.07D+00
 E= -2905.10320237203     Delta-E=       -0.001275850072 Rises=F Damp=F
 DIIS: error= 8.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10320237203     IErMin= 2 ErrMin= 7.07D-04
 ErrMax= 8.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 4.19D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03
 Coeff-Com: -0.651D-01 0.550D+00 0.515D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.646D-01 0.545D+00 0.519D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.20D-04 MaxDP=1.46D-01 DE=-1.28D-03 OVMax= 5.46D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  1.04D+00  1.06D+00  5.07D-01
 E= -2905.10377058053     Delta-E=       -0.000568208499 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10377058053     IErMin= 4 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 3.29D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com: -0.415D-02-0.180D-01 0.137D+00 0.885D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.414D-02-0.180D-01 0.137D+00 0.886D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.60D-05 MaxDP=1.54D-02 DE=-5.68D-04 OVMax= 1.77D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  1.04D+00  1.06D+00  5.80D-01  9.82D-01
 E= -2905.10381291910     Delta-E=       -0.000042338575 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10381291910     IErMin= 5 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 1.42D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.340D-02-0.577D-01 0.265D-01 0.462D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.339D-02-0.576D-01 0.265D-01 0.461D+00 0.566D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.79D-05 MaxDP=6.10D-03 DE=-4.23D-05 OVMax= 9.70D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  1.04D+00  1.06D+00  5.97D-01  1.01D+00  9.08D-01
 E= -2905.10382645888     Delta-E=       -0.000013539776 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10382645888     IErMin= 5 ErrMin= 1.51D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 4.45D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.131D-02-0.108D-01-0.125D-01-0.200D-01 0.131D+00 0.911D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.131D-02-0.108D-01-0.125D-01-0.200D-01 0.131D+00 0.911D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=5.73D-03 DE=-1.35D-05 OVMax= 1.44D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.76D-06    CP:  1.04D+00  1.06D+00  5.87D-01  1.05D+00  9.23D-01
                    CP:  1.16D+00
 E= -2905.10383552706     Delta-E=       -0.000009068183 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10383552706     IErMin= 7 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 7.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.468D-03 0.151D-01-0.168D-01-0.184D+00-0.138D+00 0.516D+00
 Coeff-Com:  0.807D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.468D-03 0.151D-01-0.168D-01-0.183D+00-0.137D+00 0.515D+00
 Coeff:      0.808D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.45D-06 MaxDP=8.99D-04 DE=-9.07D-06 OVMax= 1.55D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.99D-06    CP:  1.04D+00  1.06D+00  5.90D-01  1.06D+00  9.54D-01
                    CP:  1.36D+00  1.55D+00
 E= -2905.10384381635     Delta-E=       -0.000008289288 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10384381635     IErMin= 8 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 5.66D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.136D-02 0.178D-01 0.112D-02-0.827D-01-0.175D+00-0.463D+00
 Coeff-Com:  0.390D+00 0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.136D-02 0.178D-01 0.112D-02-0.826D-01-0.175D+00-0.463D+00
 Coeff:      0.389D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.17D-03 DE=-8.29D-06 OVMax= 2.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.99D-06    CP:  1.04D+00  1.06D+00  6.00D-01  1.06D+00  9.73D-01
                    CP:  1.70D+00  2.32D+00  2.49D+00
 E= -2905.10385526458     Delta-E=       -0.000011448231 Rises=F Damp=F
 DIIS: error= 8.48D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10385526458     IErMin= 9 ErrMin= 8.48D-05
 ErrMax= 8.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-04-0.109D-01 0.193D-01 0.185D+00 0.102D+00-0.800D+00
 Coeff-Com: -0.797D+00 0.500D+00 0.180D+01
 Coeff:      0.277D-04-0.109D-01 0.193D-01 0.185D+00 0.102D+00-0.800D+00
 Coeff:     -0.797D+00 0.500D+00 0.180D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.53D-03 DE=-1.14D-05 OVMax= 4.63D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.04D+00  1.06D+00  6.00D-01  1.07D+00  9.75D-01
                    CP:  1.72D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2905.10386722890     Delta-E=       -0.000011964324 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10386722890     IErMin=10 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-03-0.125D-01 0.528D-02 0.979D-01 0.114D+00-0.549D-01
 Coeff-Com: -0.419D+00-0.490D+00 0.619D+00 0.114D+01
 Coeff:      0.657D-03-0.125D-01 0.528D-02 0.979D-01 0.114D+00-0.549D-01
 Coeff:     -0.419D+00-0.490D+00 0.619D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.67D-03 DE=-1.20D-05 OVMax= 2.68D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.24D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2905.10386959446     Delta-E=       -0.000002365559 Rises=F Damp=F
 DIIS: error= 9.59D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10386959446     IErMin=11 ErrMin= 9.59D-06
 ErrMax= 9.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 5.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.298D-02-0.473D-03 0.110D-01 0.258D-01 0.780D-01
 Coeff-Com: -0.395D-01-0.223D+00-0.213D-01 0.370D+00 0.802D+00
 Coeff:      0.229D-03-0.298D-02-0.473D-03 0.110D-01 0.258D-01 0.780D-01
 Coeff:     -0.395D-01-0.223D+00-0.213D-01 0.370D+00 0.802D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.80D-04 DE=-2.37D-06 OVMax= 4.57D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.26D-01
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.01D+00
 E= -2905.10386969449     Delta-E=       -0.000000100027 Rises=F Damp=F
 DIIS: error= 7.53D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10386969449     IErMin=12 ErrMin= 7.53D-06
 ErrMax= 7.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 7.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-04 0.156D-02-0.125D-02-0.166D-01-0.143D-01 0.377D-01
 Coeff-Com:  0.771D-01 0.184D-01-0.138D+00-0.106D+00 0.329D+00 0.812D+00
 Coeff:     -0.564D-04 0.156D-02-0.125D-02-0.166D-01-0.143D-01 0.377D-01
 Coeff:      0.771D-01 0.184D-01-0.138D+00-0.106D+00 0.329D+00 0.812D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.69D-07 MaxDP=1.41D-04 DE=-1.00D-07 OVMax= 1.73D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.32D-01
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.04D+00  1.22D+00
 E= -2905.10386972264     Delta-E=       -0.000000028147 Rises=F Damp=F
 DIIS: error= 6.50D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10386972264     IErMin=13 ErrMin= 6.50D-06
 ErrMax= 6.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-04 0.812D-03-0.159D-03-0.502D-02-0.650D-02-0.810D-02
 Coeff-Com:  0.251D-01 0.374D-01-0.203D-01-0.874D-01-0.629D-01 0.193D+00
 Coeff-Com:  0.934D+00
 Coeff:     -0.502D-04 0.812D-03-0.159D-03-0.502D-02-0.650D-02-0.810D-02
 Coeff:      0.251D-01 0.374D-01-0.203D-01-0.874D-01-0.629D-01 0.193D+00
 Coeff:      0.934D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=9.16D-05 DE=-2.81D-08 OVMax= 9.29D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.28D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.09D+00  1.32D+00  1.14D+00
 E= -2905.10386974109     Delta-E=       -0.000000018450 Rises=F Damp=F
 DIIS: error= 5.76D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10386974109     IErMin=14 ErrMin= 5.76D-06
 ErrMax= 5.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-04-0.888D-03 0.833D-03 0.104D-01 0.855D-02-0.303D-01
 Coeff-Com: -0.489D-01-0.471D-04 0.944D-01 0.454D-01-0.255D+00-0.514D+00
 Coeff-Com:  0.320D+00 0.137D+01
 Coeff:      0.263D-04-0.888D-03 0.833D-03 0.104D-01 0.855D-02-0.303D-01
 Coeff:     -0.489D-01-0.471D-04 0.944D-01 0.454D-01-0.255D+00-0.514D+00
 Coeff:      0.320D+00 0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.27D-07 MaxDP=1.09D-04 DE=-1.85D-08 OVMax= 1.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.28D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.11D+00  1.43D+00  1.39D+00  2.20D+00
 E= -2905.10386976744     Delta-E=       -0.000000026355 Rises=F Damp=F
 DIIS: error= 4.39D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10386976744     IErMin=15 ErrMin= 4.39D-06
 ErrMax= 4.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 8.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-04-0.994D-03 0.310D-03 0.698D-02 0.768D-02 0.754D-02
 Coeff-Com: -0.423D-01-0.328D-01 0.328D-01 0.110D+00 0.129D-01-0.400D+00
 Coeff-Com: -0.116D+01 0.470D+00 0.198D+01
 Coeff:      0.545D-04-0.994D-03 0.310D-03 0.698D-02 0.768D-02 0.754D-02
 Coeff:     -0.423D-01-0.328D-01 0.328D-01 0.110D+00 0.129D-01-0.400D+00
 Coeff:     -0.116D+01 0.470D+00 0.198D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.81D-07 MaxDP=5.57D-05 DE=-2.64D-08 OVMax= 2.80D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.26D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.13D+00  1.59D+00  1.91D+00  3.00D+00  2.36D+00
 E= -2905.10386979916     Delta-E=       -0.000000031718 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10386979916     IErMin=16 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 5.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-05 0.247D-03-0.304D-03-0.333D-02-0.229D-02 0.131D-01
 Coeff-Com:  0.157D-01-0.717D-02-0.322D-01-0.219D-02 0.103D+00 0.129D+00
 Coeff-Com: -0.325D+00-0.461D+00 0.298D+00 0.127D+01
 Coeff:     -0.480D-05 0.247D-03-0.304D-03-0.333D-02-0.229D-02 0.131D-01
 Coeff:      0.157D-01-0.717D-02-0.322D-01-0.219D-02 0.103D+00 0.129D+00
 Coeff:     -0.325D+00-0.461D+00 0.298D+00 0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.19D-07 MaxDP=3.88D-05 DE=-3.17D-08 OVMax= 1.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.26D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00  1.63D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00
 E= -2905.10386980491     Delta-E=       -0.000000005750 Rises=F Damp=F
 DIIS: error= 3.20D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10386980491     IErMin=17 ErrMin= 3.20D-07
 ErrMax= 3.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-05 0.196D-03-0.146D-03-0.189D-02-0.158D-02 0.328D-02
 Coeff-Com:  0.946D-02 0.174D-02-0.137D-01-0.138D-01 0.313D-01 0.963D-01
 Coeff-Com:  0.618D-01-0.211D+00-0.193D+00 0.398D+00 0.833D+00
 Coeff:     -0.786D-05 0.196D-03-0.146D-03-0.189D-02-0.158D-02 0.328D-02
 Coeff:      0.946D-02 0.174D-02-0.137D-01-0.138D-01 0.313D-01 0.963D-01
 Coeff:      0.618D-01-0.211D+00-0.193D+00 0.398D+00 0.833D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.97D-08 MaxDP=1.57D-05 DE=-5.75D-09 OVMax= 2.42D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.37D-08    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.25D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00  1.63D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.11D+00
 E= -2905.10386980503     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10386980503     IErMin=18 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-06 0.578D-05 0.202D-05 0.476D-04-0.708D-04-0.462D-03
 Coeff-Com: -0.133D-02 0.237D-02 0.707D-03-0.203D-02-0.727D-02 0.420D-02
 Coeff-Com:  0.598D-01 0.236D-01-0.820D-01-0.120D+00 0.126D+00 0.997D+00
 Coeff:     -0.804D-06 0.578D-05 0.202D-05 0.476D-04-0.708D-04-0.462D-03
 Coeff:     -0.133D-02 0.237D-02 0.707D-03-0.203D-02-0.727D-02 0.420D-02
 Coeff:      0.598D-01 0.236D-01-0.820D-01-0.120D+00 0.126D+00 0.997D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=6.56D-06 DE=-1.24D-10 OVMax= 4.87D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.25D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00  1.63D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.12D+00  1.24D+00
 E= -2905.10386980501     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 6.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10386980503     IErMin=19 ErrMin= 6.26D-08
 ErrMax= 6.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-06-0.224D-04 0.174D-04 0.232D-03 0.159D-03-0.378D-03
 Coeff-Com: -0.139D-02 0.227D-03 0.160D-02 0.149D-02-0.451D-02-0.122D-01
 Coeff-Com: -0.462D-02 0.301D-01 0.185D-01-0.589D-01-0.108D+00 0.547D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.833D-06-0.224D-04 0.174D-04 0.232D-03 0.159D-03-0.378D-03
 Coeff:     -0.139D-02 0.227D-03 0.160D-02 0.149D-02-0.451D-02-0.122D-01
 Coeff:     -0.462D-02 0.301D-01 0.185D-01-0.589D-01-0.108D+00 0.547D-01
 Coeff:      0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=3.00D-06 DE= 2.55D-11 OVMax= 1.60D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.94D-09    CP:  1.04D+00  1.06D+00  6.09D-01  1.07D+00  9.25D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00  1.63D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.14D+00  1.31D+00  1.31D+00
 E= -2905.10386980491     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10386980503     IErMin=20 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 4.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06-0.371D-05 0.309D-05 0.268D-04 0.268D-04 0.184D-04
 Coeff-Com:  0.218D-04-0.329D-03 0.119D-03 0.560D-03 0.382D-03-0.378D-02
 Coeff-Com: -0.133D-01 0.223D-02 0.213D-01 0.121D-01-0.539D-01-0.208D+00
 Coeff-Com:  0.355D+00 0.888D+00
 Coeff:      0.194D-06-0.371D-05 0.309D-05 0.268D-04 0.268D-04 0.184D-04
 Coeff:      0.218D-04-0.329D-03 0.119D-03 0.560D-03 0.382D-03-0.378D-02
 Coeff:     -0.133D-01 0.223D-02 0.213D-01 0.121D-01-0.539D-01-0.208D+00
 Coeff:      0.355D+00 0.888D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.65D-09 MaxDP=9.99D-07 DE= 1.01D-10 OVMax= 7.67D-07

 Error on total polarization charges =  0.01655
 SCF Done:  E(UBHandHLYP) =  -2905.10386980     A.U. after   20 cycles
            NFock= 20  Conv=0.67D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900709977081D+03 PE=-1.121082835996D+04 EE= 3.236758181564D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 03:29:16 2021, MaxMem=  4294967296 cpu:      9529.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11821189D+03


 **** Warning!!: The largest beta MO coefficient is  0.11787574D+03

 Leave Link  801 at Tue Aug  3 03:29:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 03:29:18 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 03:29:19 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 03:44:31 2021, MaxMem=  4294967296 cpu:     14452.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+02 2.55D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.33D+01 4.71D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.40D-01 1.21D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.80D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.52D-05 5.76D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-07 5.21D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-09 3.95D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.46D-11 3.15D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-13 3.08D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.93D-15 5.79D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.09D-16 1.93D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.69 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 05:12:02 2021, MaxMem=  4294967296 cpu:     83569.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Tue Aug  3 05:12:30 2021, MaxMem=  4294967296 cpu:       412.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 05:12:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 05:22:40 2021, MaxMem=  4294967296 cpu:      9700.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.28178459D-01-4.52063095D+00 4.48307938D-01
 Polarizability= 2.39212105D+02-5.85562207D+00 2.11341086D+02
                 7.15729448D+00-1.77051306D+00 1.99519858D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000167301    0.000025757   -0.000004879
      2        6           0.000019899   -0.000016387    0.000023283
      3        6          -0.000111517   -0.000210444    0.000028479
      4        1          -0.000170683    0.000221449   -0.000046930
      5        1          -0.000033993    0.000015554    0.000026956
      6        1           0.000056202    0.000042766   -0.000018295
      7        6           0.000013516   -0.000025333   -0.000052839
      8        1           0.000020546    0.000039440   -0.000002073
      9        1          -0.000014067    0.000026639   -0.000004454
     10        1           0.000001223    0.000003017   -0.000014883
     11        6          -0.002303650   -0.000020360   -0.001159958
     12        8           0.003096580    0.000140939    0.001109849
     13        7           0.000229036   -0.000259150    0.000241477
     14        1           0.000506434   -0.000671081   -0.000035858
     15        1           0.000022223    0.000126485    0.000271865
     16       29          -0.001740513   -0.000879418    0.000251838
     17        1           0.000063798   -0.000093152   -0.000104461
     18        1           0.000072805    0.000014464    0.000038639
     19        1          -0.000034845    0.000082041    0.000033071
     20        6          -0.000127155   -0.000077342    0.000270467
     21        6          -0.000241091    0.000370973   -0.000291901
     22        1           0.000088924   -0.000152305    0.000126978
     23        6           0.000339268    0.000197930   -0.000228270
     24        1           0.000228812   -0.000101913   -0.000771134
     25        8          -0.000405875   -0.000043456   -0.000383998
     26        6          -0.000010048   -0.000045055    0.000096584
     27        1           0.000034339   -0.000012127    0.000103202
     28        7           0.000517369    0.000697555   -0.000780620
     29        6          -0.000284456    0.000217389    0.000233160
     30        8           0.000853056   -0.000461382   -0.000079614
     31        1           0.000018897    0.000067355    0.000030248
     32        1          -0.000118108   -0.000033311   -0.000084081
     33       17           0.000758499    0.000279404    0.000364613
     34        1          -0.000054847    0.000004638    0.000015257
     35        1          -0.000060345    0.000028827   -0.000183102
     36        8          -0.000914744    0.000032250    0.000513365
     37        1          -0.000012640    0.000060383   -0.000141676
     38        1          -0.000492168   -0.000246446   -0.000005752
     39        1           0.000455941   -0.000201398    0.000544899
     40        1          -0.000099320    0.000854802    0.000070550
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003096580 RMS     0.000502079
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 05:22:41 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003293599 RMS     0.000408711
 Search for a local minimum.
 Step number   5 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40871D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  0
     Eigenvalues ---    0.00005   0.00136   0.00168   0.00189   0.00246
     Eigenvalues ---    0.00264   0.00288   0.00303   0.00360   0.00490
     Eigenvalues ---    0.00639   0.01209   0.01311   0.01755   0.01921
     Eigenvalues ---    0.01989   0.02365   0.02510   0.03113   0.03623
     Eigenvalues ---    0.03704   0.03847   0.03871   0.04146   0.04446
     Eigenvalues ---    0.04517   0.04551   0.04632   0.04679   0.04718
     Eigenvalues ---    0.04751   0.04808   0.04843   0.04853   0.04892
     Eigenvalues ---    0.04922   0.04992   0.05000   0.05096   0.05201
     Eigenvalues ---    0.05487   0.05689   0.05887   0.05952   0.06140
     Eigenvalues ---    0.06355   0.07078   0.08560   0.09304   0.09976
     Eigenvalues ---    0.11087   0.12627   0.12730   0.12962   0.13057
     Eigenvalues ---    0.13384   0.13516   0.14100   0.14118   0.14627
     Eigenvalues ---    0.15149   0.15373   0.15569   0.15606   0.16077
     Eigenvalues ---    0.16301   0.16876   0.17130   0.19164   0.19575
     Eigenvalues ---    0.19799   0.20663   0.20789   0.21400   0.25029
     Eigenvalues ---    0.25456   0.26576   0.27322   0.28127   0.30487
     Eigenvalues ---    0.30585   0.31589   0.31625   0.32118   0.34032
     Eigenvalues ---    0.34307   0.34781   0.34916   0.35000   0.35116
     Eigenvalues ---    0.35194   0.35283   0.35284   0.35555   0.35585
     Eigenvalues ---    0.35718   0.35824   0.36133   0.36202   0.36328
     Eigenvalues ---    0.36369   0.36525   0.38613   0.46955   0.47165
     Eigenvalues ---    0.47369   0.47541   0.48866   0.50281   0.54941
     Eigenvalues ---    0.55001   0.74937   0.80758   0.90375
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-9.22544733D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -7.06D-07 SmlDif=  1.00D-05
 RMS Error=  0.2034722076D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.29124    0.70876
 Iteration  1 RMS(Cart)=  0.13401254 RMS(Int)=  0.00337991
 Iteration  2 RMS(Cart)=  0.01042940 RMS(Int)=  0.00048405
 Iteration  3 RMS(Cart)=  0.00004382 RMS(Int)=  0.00048376
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00048376
 ITry= 1 IFail=0 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91618   0.00015  -0.00054  -0.00261  -0.00315   2.91303
    R2        2.86334   0.00032  -0.00065   0.00162   0.00098   2.86432
    R3        2.78827   0.00065  -0.00054  -0.00128  -0.00182   2.78645
    R4        2.05305   0.00009  -0.00005   0.00115   0.00111   2.05415
    R5        2.88354  -0.00010  -0.00042  -0.00180  -0.00221   2.88132
    R6        2.88159  -0.00002   0.00013   0.00086   0.00099   2.88258
    R7        2.05613  -0.00002   0.00008   0.00007   0.00015   2.05629
    R8        2.05446  -0.00022  -0.00053  -0.00119  -0.00172   2.05274
    R9        2.04994   0.00001   0.00002   0.00010   0.00012   2.05006
   R10        2.05258  -0.00003  -0.00020  -0.00029  -0.00049   2.05209
   R11        2.05238   0.00003   0.00007   0.00006   0.00013   2.05251
   R12        2.04665   0.00000   0.00013  -0.00023  -0.00010   2.04655
   R13        2.05116   0.00000  -0.00001   0.00003   0.00001   2.05118
   R14        2.27639   0.00329   0.00279   0.00138   0.00417   2.28056
   R15        2.47059   0.00097   0.00058   0.00031   0.00089   2.47148
   R16        1.90627   0.00071   0.00100   0.00122   0.00222   1.90849
   R17        1.90600  -0.00020   0.00010   0.00015   0.00026   1.90626
   R18        3.87724  -0.00016  -0.00705  -0.00728  -0.01433   3.86291
   R19        3.93552  -0.00083  -0.00053  -0.00833  -0.00823   3.92729
   R20        3.82636   0.00003  -0.00230   0.00509   0.00336   3.82972
   R21        4.29914  -0.00006   0.00635  -0.00236   0.00399   4.30313
   R22        2.05593   0.00010  -0.00002   0.00030   0.00028   2.05621
   R23        2.05150   0.00002  -0.00007   0.00010   0.00003   2.05153
   R24        2.04842   0.00007  -0.00011   0.00006  -0.00005   2.04837
   R25        2.87833   0.00010   0.00033   0.00106   0.00140   2.87972
   R26        2.05035  -0.00004  -0.00005  -0.00008  -0.00012   2.05022
   R27        2.88039   0.00071   0.00020   0.00069   0.00089   2.88127
   R28        2.92222   0.00082   0.00096  -0.00106  -0.00010   2.92211
   R29        2.05480  -0.00008   0.00012  -0.00045  -0.00033   2.05447
   R30        2.05098   0.00011  -0.00038   0.00121   0.00083   2.05181
   R31        2.04939  -0.00001   0.00007   0.00011   0.00018   2.04957
   R32        2.45073  -0.00050   0.00028  -0.00084  -0.00056   2.45017
   R33        1.81701   0.00007   0.00003   0.00008   0.00011   1.81712
   R34        2.79009  -0.00058   0.00067  -0.00077  -0.00047   2.78961
   R35        2.84722  -0.00012  -0.00045  -0.00004  -0.00142   2.84580
   R36        2.04864   0.00005  -0.00022   0.00080   0.00058   2.04922
   R37        1.90630  -0.00031  -0.00004  -0.00034  -0.00038   1.90592
   R38        1.90736  -0.00033  -0.00032  -0.00022  -0.00054   1.90682
   R39        2.29985  -0.00074   0.00033  -0.00179  -0.00188   2.29797
   R40        1.81501  -0.00012  -0.00006  -0.00008  -0.00014   1.81487
    A1        2.02402  -0.00029   0.00285   0.01271   0.01558   2.03959
    A2        1.95588   0.00015   0.00375   0.00648   0.01024   1.96612
    A3        1.89705  -0.00007  -0.00055  -0.00150  -0.00200   1.89505
    A4        1.88521   0.00043  -0.00564  -0.00651  -0.01230   1.87291
    A5        1.82512   0.00002   0.00120  -0.00505  -0.00395   1.82117
    A6        1.86612  -0.00026  -0.00215  -0.00857  -0.01076   1.85536
    A7        1.96873   0.00020   0.00145   0.00276   0.00422   1.97295
    A8        1.97451  -0.00016  -0.00235  -0.00032  -0.00267   1.97184
    A9        1.81276   0.00001   0.00063   0.00008   0.00070   1.81346
   A10        1.94694  -0.00002   0.00097   0.00094   0.00191   1.94885
   A11        1.88523  -0.00003  -0.00077  -0.00249  -0.00326   1.88197
   A12        1.86533   0.00001   0.00000  -0.00147  -0.00146   1.86386
   A13        1.97106  -0.00025  -0.00238  -0.00463  -0.00701   1.96405
   A14        1.91529   0.00004   0.00019  -0.00010   0.00008   1.91537
   A15        1.94186   0.00001   0.00083   0.00220   0.00304   1.94490
   A16        1.86750   0.00010   0.00016  -0.00111  -0.00096   1.86653
   A17        1.88570   0.00009   0.00088   0.00301   0.00390   1.88959
   A18        1.87868   0.00002   0.00042   0.00075   0.00117   1.87986
   A19        1.94139  -0.00003  -0.00033   0.00080   0.00047   1.94187
   A20        1.95259   0.00003  -0.00005   0.00068   0.00063   1.95322
   A21        1.90769   0.00000   0.00046  -0.00076  -0.00030   1.90738
   A22        1.89167  -0.00001  -0.00013  -0.00021  -0.00034   1.89133
   A23        1.88204   0.00001   0.00001  -0.00060  -0.00059   1.88145
   A24        1.88634   0.00000   0.00005   0.00002   0.00007   1.88641
   A25        2.14904   0.00026  -0.00301  -0.00457  -0.00758   2.14146
   A26        1.99175  -0.00043   0.00193   0.00451   0.00644   1.99819
   A27        2.14155   0.00017   0.00113  -0.00025   0.00088   2.14243
   A28        1.90841   0.00031   0.00057   0.00654   0.00685   1.91526
   A29        1.89873  -0.00055  -0.00023  -0.00144  -0.00134   1.89739
   A30        1.97945   0.00068  -0.00705  -0.01151  -0.01851   1.96093
   A31        1.84823   0.00020   0.00022   0.00347   0.00361   1.85184
   A32        1.94929  -0.00046  -0.00131  -0.00601  -0.00738   1.94191
   A33        1.87415  -0.00024   0.00842   0.01008   0.01846   1.89261
   A34        1.68702  -0.00044   0.00530  -0.00442   0.00246   1.68948
   A35        1.59257   0.00092   0.01340   0.01002   0.02557   1.61814
   A36        1.38765  -0.00019  -0.00023  -0.00126  -0.00289   1.38476
   A37        2.83070  -0.00083  -0.06860   0.03307  -0.03570   2.79500
   A38        1.64560  -0.00026  -0.00077  -0.01780  -0.02377   1.62183
   A39        1.89058  -0.00002  -0.00035  -0.00007  -0.00041   1.89017
   A40        1.94475   0.00010   0.00004   0.00071   0.00075   1.94550
   A41        1.88499  -0.00009  -0.00014  -0.00049  -0.00063   1.88436
   A42        1.95530  -0.00013   0.00020  -0.00096  -0.00076   1.95453
   A43        1.88327   0.00000   0.00027  -0.00014   0.00014   1.88341
   A44        1.90270   0.00013  -0.00003   0.00093   0.00090   1.90360
   A45        1.86971   0.00041  -0.00086   0.00026  -0.00060   1.86911
   A46        1.89244  -0.00038  -0.00118   0.00103  -0.00015   1.89229
   A47        1.80984  -0.00004  -0.00036   0.00094   0.00057   1.81041
   A48        1.94777  -0.00039  -0.00041  -0.00043  -0.00084   1.94693
   A49        1.96916  -0.00132  -0.00194  -0.00233  -0.00427   1.96489
   A50        1.96549   0.00171   0.00447   0.00077   0.00524   1.97073
   A51        1.94809  -0.00033   0.00095  -0.00258  -0.00163   1.94646
   A52        1.96295   0.00084   0.00094   0.00347   0.00442   1.96736
   A53        1.91314  -0.00009  -0.00158  -0.00064  -0.00221   1.91093
   A54        1.88665  -0.00003  -0.00007   0.00179   0.00172   1.88837
   A55        1.87518   0.00009   0.00018   0.00007   0.00025   1.87543
   A56        1.87431  -0.00051  -0.00050  -0.00223  -0.00273   1.87158
   A57        1.93291   0.00005  -0.00025   0.00032   0.00007   1.93298
   A58        1.94385   0.00098   0.00381   0.00008   0.00410   1.94795
   A59        1.97159  -0.00020   0.00321   0.00196   0.00557   1.97716
   A60        1.88623  -0.00027  -0.00505   0.00435  -0.00083   1.88541
   A61        1.86241  -0.00032  -0.00120   0.00165  -0.00017   1.86224
   A62        1.92677  -0.00044   0.00019  -0.00700  -0.00669   1.92008
   A63        1.87194   0.00021  -0.00107  -0.00147  -0.00255   1.86939
   A64        1.96326   0.00044  -0.00034   0.00867   0.00911   1.97236
   A65        1.95240   0.00044  -0.00482   0.00577   0.00054   1.95294
   A66        1.86471  -0.00064   0.00609  -0.01017  -0.00413   1.86058
   A67        1.91723  -0.00044   0.00243  -0.00377  -0.00155   1.91568
   A68        1.91397  -0.00002  -0.00171  -0.00212  -0.00409   1.90988
   A69        1.84770   0.00021  -0.00165   0.00082  -0.00073   1.84697
   A70        2.01079   0.00002   0.00019   0.00087   0.00132   2.01211
   A71        2.13777  -0.00019   0.00020  -0.00125  -0.00078   2.13699
   A72        2.13462   0.00017  -0.00040   0.00039  -0.00054   2.13409
   A73        2.03406  -0.00004   0.00048   0.00232   0.00388   2.03794
   A74        1.91831  -0.00006  -0.00004  -0.00120  -0.00125   1.91706
   A75        3.07466  -0.00063   0.00507  -0.00568  -0.00043   3.07424
   A76        3.25744  -0.00004   0.03049  -0.03381  -0.00325   3.25419
    D1       -0.88034  -0.00020   0.00397  -0.02911  -0.02519  -0.90553
    D2        1.35015  -0.00020   0.00455  -0.02569  -0.02119   1.32896
    D3       -2.91712  -0.00026   0.00380  -0.02754  -0.02379  -2.94090
    D4        1.29523   0.00028   0.00178  -0.02195  -0.02012   1.27511
    D5       -2.75747   0.00029   0.00236  -0.01853  -0.01612  -2.77359
    D6       -0.74155   0.00022   0.00162  -0.02038  -0.01872  -0.76027
    D7       -2.92937   0.00001   0.00102  -0.02960  -0.02858  -2.95795
    D8       -0.69889   0.00001   0.00160  -0.02618  -0.02458  -0.72347
    D9        1.31703  -0.00005   0.00085  -0.02804  -0.02718   1.28985
   D10        2.39483   0.00018   0.00807   0.08188   0.08992   2.48475
   D11       -0.78996   0.00017   0.00963   0.07418   0.08379  -0.70617
   D12        0.18335  -0.00017   0.00562   0.06889   0.07454   0.25789
   D13       -3.00143  -0.00018   0.00718   0.06118   0.06841  -2.93302
   D14       -1.79980  -0.00007   0.00988   0.08375   0.09361  -1.70618
   D15        1.29861  -0.00008   0.01145   0.07605   0.08748   1.38609
   D16       -0.59000  -0.00010  -0.04377  -0.11509  -0.15889  -0.74889
   D17        1.42092   0.00000  -0.04332  -0.10821  -0.15159   1.26932
   D18       -2.77803  -0.00024  -0.03735  -0.10380  -0.14102  -2.91905
   D19        1.66058  -0.00003  -0.04168  -0.09870  -0.14047   1.52012
   D20       -2.61168   0.00007  -0.04123  -0.09182  -0.13317  -2.74485
   D21       -0.52745  -0.00017  -0.03525  -0.08741  -0.12260  -0.65005
   D22       -2.66690   0.00006  -0.04388  -0.11156  -0.15544  -2.82234
   D23       -0.65599   0.00017  -0.04343  -0.10468  -0.14814  -0.80412
   D24        1.42825  -0.00008  -0.03746  -0.10026  -0.13757   1.29068
   D25       -0.91544  -0.00007  -0.00606  -0.03548  -0.04153  -0.95697
   D26       -2.99728  -0.00006  -0.00484  -0.03101  -0.03585  -3.03313
   D27        1.20865  -0.00012  -0.00601  -0.03327  -0.03927   1.16938
   D28        3.12286   0.00001  -0.00488  -0.03817  -0.04306   3.07981
   D29        1.04102   0.00001  -0.00367  -0.03370  -0.03738   1.00364
   D30       -1.03623  -0.00004  -0.00484  -0.03595  -0.04080  -1.07703
   D31        1.07784   0.00003  -0.00497  -0.03540  -0.04036   1.03748
   D32       -1.00400   0.00004  -0.00376  -0.03092  -0.03469  -1.03869
   D33       -3.08125  -0.00002  -0.00492  -0.03318  -0.03811  -3.11936
   D34        0.90452  -0.00007   0.00223  -0.01077  -0.00854   0.89599
   D35       -1.21384  -0.00006   0.00267  -0.01155  -0.00888  -1.22272
   D36        2.98077  -0.00007   0.00233  -0.01150  -0.00916   2.97161
   D37       -3.13686   0.00004   0.00308  -0.00643  -0.00335  -3.14020
   D38        1.02796   0.00006   0.00352  -0.00721  -0.00369   1.02427
   D39       -1.06061   0.00004   0.00319  -0.00716  -0.00397  -1.06458
   D40       -1.07983  -0.00001   0.00269  -0.00982  -0.00713  -1.08695
   D41        3.08499   0.00001   0.00313  -0.01059  -0.00747   3.07752
   D42        0.99642  -0.00001   0.00279  -0.01054  -0.00775   0.98866
   D43       -3.09247   0.00006  -0.00157   0.01146   0.00991  -3.08256
   D44        0.00614   0.00005  -0.00012   0.00368   0.00354   0.00968
   D45        2.06346   0.00093   0.12578   0.03984   0.16476   2.22822
   D46       -1.35725   0.00025   0.05867   0.07967   0.13910  -1.21815
   D47       -0.10251   0.00034   0.13144   0.04476   0.17539   0.07288
   D48        2.75996  -0.00034   0.06432   0.08459   0.14972   2.90969
   D49       -2.12149   0.00049   0.12687   0.03785   0.16410  -1.95738
   D50        0.74098  -0.00019   0.05975   0.07769   0.13844   0.87942
   D51        2.11359   0.00024   0.12071   0.03774   0.15922   2.27281
   D52       -0.00656  -0.00021   0.13373   0.03365   0.16716   0.16060
   D53       -2.04854   0.00009   0.12583   0.03868   0.16371  -1.88482
   D54        3.04093   0.00029   0.02660  -0.00712   0.01911   3.06004
   D55        0.87325   0.00020   0.02735  -0.01323   0.01371   0.88695
   D56       -1.14119   0.00010   0.02831  -0.01127   0.01673  -1.12446
   D57       -0.21651   0.00033  -0.00389   0.02669   0.02236  -0.19415
   D58       -2.38419   0.00024  -0.00314   0.02058   0.01695  -2.36724
   D59        1.88456   0.00014  -0.00218   0.02254   0.01997   1.90453
   D60        1.02009  -0.00017   0.06065  -0.08224  -0.02065   0.99944
   D61       -1.14759  -0.00025   0.06140  -0.08835  -0.02605  -1.17365
   D62        3.12116  -0.00035   0.06235  -0.08639  -0.02303   3.09812
   D63        0.08494  -0.00051   0.00104  -0.00671  -0.00517   0.07977
   D64       -2.76264   0.00021   0.07343  -0.04973   0.02256  -2.74008
   D65       -1.07446  -0.00001  -0.00264  -0.01151  -0.01415  -1.08861
   D66        3.13980   0.00042  -0.00044  -0.01268  -0.01312   3.12668
   D67        0.90621  -0.00050  -0.00458  -0.01144  -0.01602   0.89019
   D68        3.08746   0.00003  -0.00236  -0.01125  -0.01361   3.07385
   D69        1.01854   0.00046  -0.00017  -0.01242  -0.01258   1.00596
   D70       -1.21505  -0.00046  -0.00431  -0.01117  -0.01548  -1.23054
   D71        1.00431   0.00003  -0.00281  -0.01109  -0.01390   0.99041
   D72       -1.06461   0.00045  -0.00061  -0.01226  -0.01287  -1.07748
   D73        2.98498  -0.00046  -0.00476  -0.01101  -0.01577   2.96921
   D74       -3.11903   0.00029  -0.00198  -0.01041  -0.01239  -3.13142
   D75        1.04010  -0.00004  -0.00327  -0.01336  -0.01663   1.02347
   D76       -1.04363   0.00013  -0.00218  -0.01235  -0.01453  -1.05816
   D77       -1.06373   0.00033  -0.00401  -0.00971  -0.01371  -1.07744
   D78        3.09540   0.00001  -0.00529  -0.01266  -0.01795   3.07745
   D79        1.01167   0.00018  -0.00421  -0.01164  -0.01585   0.99582
   D80        1.17183  -0.00037  -0.00330  -0.01260  -0.01590   1.15593
   D81       -0.95223  -0.00070  -0.00458  -0.01555  -0.02014  -0.97237
   D82       -3.03596  -0.00053  -0.00350  -0.01454  -0.01804  -3.05400
   D83       -0.91268  -0.00005  -0.00418   0.00273  -0.00164  -0.91432
   D84       -3.00840  -0.00021  -0.00765  -0.00083  -0.00831  -3.01671
   D85        1.20660  -0.00017  -0.00491  -0.00305  -0.00795   1.19865
   D86       -2.92954   0.00010  -0.00204   0.00297   0.00075  -2.92879
   D87        1.25793  -0.00005  -0.00550  -0.00058  -0.00592   1.25200
   D88       -0.81026  -0.00001  -0.00277  -0.00281  -0.00556  -0.81582
   D89        1.12936   0.00030  -0.00362   0.00488   0.00109   1.13045
   D90       -0.96635   0.00015  -0.00708   0.00133  -0.00558  -0.97194
   D91       -3.03454   0.00018  -0.00435  -0.00089  -0.00522  -3.03977
   D92        3.12373   0.00003   0.00032   0.00342   0.00384   3.12757
   D93       -0.01698  -0.00002  -0.00049   0.00100   0.00041  -0.01657
   D94       -1.87102  -0.00036  -0.00011  -0.04194  -0.04190  -1.91292
   D95        0.31598   0.00019  -0.00481  -0.03089  -0.03563   0.28034
   D96        2.33974   0.00018  -0.00640  -0.03328  -0.03973   2.30001
   D97        0.28804  -0.00021   0.00545  -0.03836  -0.03251   0.25552
   D98        2.47503   0.00034   0.00075  -0.02730  -0.02624   2.44879
   D99       -1.78439   0.00033  -0.00084  -0.02969  -0.03034  -1.81473
   D100       2.31667  -0.00037   0.00361  -0.04280  -0.03907   2.27760
   D101      -1.77952   0.00019  -0.00108  -0.03174  -0.03280  -1.81232
   D102       0.24424   0.00017  -0.00267  -0.03413  -0.03690   0.20735
   D103      -1.24541   0.00068  -0.00001   0.03849   0.03843  -1.20698
   D104       1.89530   0.00072   0.00079   0.04091   0.04185   1.93715
   D105       2.89599  -0.00021  -0.00600   0.03601   0.02986   2.92584
   D106      -0.24649  -0.00016  -0.00520   0.03843   0.03328  -0.21321
   D107       0.83108   0.00037  -0.00507   0.04406   0.03902   0.87010
   D108      -2.31140   0.00041  -0.00427   0.04648   0.04244  -2.26896
   D109      -3.07042   0.00060   0.00312  -0.01390  -0.01105  -3.08147
   D110       0.07212   0.00055   0.00226  -0.01650  -0.01472   0.05740
         Item               Value     Threshold  Converged?
 Maximum Force            0.003294     0.000450     NO 
 RMS     Force            0.000409     0.000300     NO 
 Maximum Displacement     0.588428     0.001800     NO 
 RMS     Displacement     0.132114     0.001200     NO 
 Predicted change in Energy=-1.729984D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 05:22:48 2021, MaxMem=  4294967296 cpu:       106.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.683432   -0.127107   -0.355116
      2          6           0       -3.877529   -1.025314   -0.734079
      3          6           0       -3.799040   -2.415753   -0.113335
      4          1           0       -2.867223   -2.923368   -0.345746
      5          1           0       -4.601457   -3.035319   -0.499541
      6          1           0       -3.904043   -2.374668    0.966714
      7          6           0       -5.226919   -0.365465   -0.468407
      8          1           0       -5.276275    0.623647   -0.914415
      9          1           0       -5.429610   -0.272398    0.591362
     10          1           0       -6.013968   -0.968342   -0.910294
     11          6           0       -2.364669    0.001590    1.121118
     12          8           0       -1.234900    0.059157    1.541504
     13          7           0       -1.438030   -0.519129   -1.040326
     14          1           0       -1.344952   -1.524705   -1.029743
     15          1           0       -1.505893   -0.254630   -2.011414
     16         29           0        0.209311    0.386338   -0.237206
     17          1           0        3.519342   -2.393096   -0.838138
     18          1           0        5.237380   -2.038243    0.914715
     19          1           0        5.505404   -0.405111    0.320153
     20          6           0        5.166403   -1.396408    0.042023
     21          6           0        3.751260   -1.377780   -0.522998
     22          1           0        3.877449    0.569813   -1.479016
     23          6           0        3.644653   -0.460524   -1.736259
     24          1           0        2.659766   -0.481758   -2.192813
     25          8           0        3.740891    0.698024    1.720152
     26          6           0        2.685213   -1.075770    0.555622
     27          1           0        5.844280   -1.781372   -0.712537
     28          7           0        1.320415   -1.344378    0.061317
     29          6           0        2.701738    0.355164    1.024655
     30          8           0        1.801619    1.132258    0.770398
     31          1           0        3.690423    1.624059    1.974207
     32          1           0        4.355962   -0.775844   -2.491865
     33         17           0       -0.394946    2.433213   -1.031219
     34          1           0       -3.788990   -1.136596   -1.812886
     35          1           0       -2.899940    0.889426   -0.673517
     36          8           0       -3.413769    0.103491    1.895375
     37          1           0       -3.135836    0.234066    2.805348
     38          1           0        2.896137   -1.696956    1.419082
     39          1           0        1.364863   -1.911162   -0.771746
     40          1           0        0.819112   -1.894972    0.742284
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541511   0.000000
     3  C    2.557526   1.524731   0.000000
     4  H    2.802310   2.184978   1.086264   0.000000
     5  H    3.486742   2.149232   1.084846   1.744635   0.000000
     6  H    2.879002   2.171211   1.085919   1.760289   1.752926
     7  C    2.557141   1.525396   2.523607   3.482251   2.742315
     8  H    2.756680   2.169812   3.473026   4.325301   3.743733
     9  H    2.908337   2.175461   2.783761   3.804160   3.083770
    10  H    3.479708   2.144451   2.763340   3.747378   2.536987
    11  C    1.515731   2.604810   3.069990   3.310533   4.105188
    12  O    2.393765   3.652102   3.929184   3.888657   5.007530
    13  N    1.474524   2.510212   3.167153   2.881908   4.078103
    14  H    2.049373   2.598222   2.767006   2.177480   3.628759
    15  H    2.036219   2.801821   3.678544   3.427803   4.427246
    16  Cu   2.940323   4.352231   4.892233   4.520067   5.909319
    17  H    6.621362   7.522989   7.354222   6.427430   8.153189
    18  H    8.246465   9.318054   9.102543   8.249655   9.989845
    19  H    8.221333   9.462320   9.529075   8.768462  10.475616
    20  C    7.961706   9.084754   9.024543   8.186643   9.919194
    21  C    6.557259   7.639844   7.632316   6.798867   8.515625
    22  H    6.692833   7.952299   8.349082   7.679663   9.265430
    23  C    6.485630   7.609638   7.865455   7.099554   8.726820
    24  H    5.661509   6.720089   7.055547   6.318285   7.881193
    25  O    6.801435   8.187397   8.361091   7.813424   9.405300
    26  C    5.527365   6.688457   6.654968   5.920780   7.618974
    27  H    8.694034   9.751188   9.682722   8.793690  10.522888
    28  N    4.205468   5.268119   5.233275   4.493909   6.184045
    29  C    5.580001   6.948786   7.157731   6.606065   8.194828
    30  O    4.792543   6.258697   6.688554   6.284263   7.744729
    31  H    7.008449   8.463326   8.761847   8.310475   9.827741
    32  H    7.385095   8.422733   8.651634   7.835311   9.450394
    33  Cl   3.499932   4.917122   5.995235   5.939275   6.919701
    34  H    2.089598   1.088139   2.127161   2.488916   2.447473
    35  H    1.087012   2.150715   3.470791   3.826996   4.281244
    36  O    2.377241   2.898845   3.244987   3.805681   4.122906
    37  H    3.213043   3.829320   3.997511   4.468885   4.874343
    38  H    6.061666   7.139311   6.905822   6.151019   7.854060
    39  H    4.443549   5.316843   5.230106   4.372252   6.077400
    40  H    4.073997   4.999439   4.725529   3.978753   5.676715
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.801155   0.000000
     8  H    3.796257   1.086141   0.000000
     9  H    2.624458   1.082985   1.758914   0.000000
    10  H    3.154790   1.085436   1.754605   1.755216   0.000000
    11  C    2.835509   3.294509   3.606633   3.122430   4.287748
    12  O    3.657624   4.489573   4.762657   4.313733   5.468689
    13  N    3.681366   3.834890   4.006734   4.319258   4.599773
    14  H    3.355179   4.090061   4.481520   4.569539   4.703565
    15  H    4.372063   4.029788   4.023749   4.708537   4.695167
    16  Cu   5.098261   5.492837   5.532322   5.737412   6.404484
    17  H    7.639665   8.985826   9.298895   9.307233   9.639458
    18  H    9.147759  10.687037  10.998560  10.816998  11.448502
    19  H    9.635086  10.761327  10.900785  10.939182  11.598585
    20  C    9.169789  10.456793  10.679182  10.669614  11.229018
    21  C    7.862360   9.035235   9.255016   9.314078   9.781479
    22  H    8.671977   9.207909   9.171278   9.571684  10.026440
    23  C    8.243351   8.962214   9.024069   9.369924   9.707166
    24  H    7.526573   8.073840   8.113999   8.557656   8.781531
    25  O    8.273701   9.292062   9.394454   9.290532  10.239790
    26  C    6.728627   8.009682   8.272504   8.154571   8.822483
    27  H    9.909677  11.164042  11.379439  11.448919  11.887733
    28  N    5.401500   6.641269   6.952805   6.855138   7.408010
    29  C    7.147845   8.100132   8.214668   8.167031   9.025477
    30  O    6.700123   7.292335   7.293412   7.368567   8.265631
    31  H    8.641803   9.457460   9.473470   9.417208  10.450650
    32  H    9.096466   9.802775   9.860371  10.272155  10.491610
    33  Cl   6.278632   5.612247   5.207259   5.941460   6.569521
    34  H    3.045034   2.114215   2.473403   3.036261   2.406971
    35  H    3.788521   2.651726   2.403256   3.057611   3.633805
    36  O    2.691478   3.015775   3.410926   2.430094   3.972611
    37  H    3.282714   3.930590   4.309280   3.227946   4.851332
    38  H    6.848823   8.445089   8.810149   8.487199   9.238336
    39  H    5.567625   6.777372   7.109875   7.120988   7.440111
    40  H    4.752754   6.352925   6.800135   6.457712   7.090885
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206821   0.000000
    13  N    2.408661   2.653587   0.000000
    14  H    2.827650   3.021928   1.009930   0.000000
    15  H    3.258206   3.577028   1.008751   1.613280   0.000000
    16  Cu   2.935720   2.314434   2.044165   2.587651   2.549624
    17  H    6.647917   5.854832   5.303600   4.944914   5.585930
    18  H    7.873670   6.832449   7.119761   6.882713   7.564076
    19  H    7.921174   6.865781   7.076382   7.071286   7.390341
    20  C    7.735366   6.733780   6.749788   6.600219   7.073881
    21  C    6.481541   5.584690   5.285229   5.123452   5.578038
    22  H    6.785840   5.959902   5.443580   5.644672   5.472068
    23  C    6.670091   5.901173   5.130442   5.150515   5.161999
    24  H    6.038271   5.422743   4.256942   4.298632   4.175789
    25  O    6.174280   5.019817   5.993574   6.194211   6.508524
    26  C    5.194401   4.198489   4.456236   4.353982   4.982903
    27  H    8.598145   7.653956   7.398159   7.200803   7.618600
    28  N    4.063822   3.269633   3.082803   2.885673   3.670393
    29  C    5.079646   3.981441   4.708101   4.912246   5.224340
    30  O    4.331209   3.311586   4.062158   4.494538   4.538895
    31  H    6.326476   5.186034   6.323108   6.655330   6.812954
    32  H    7.669742   6.944281   5.978563   5.932876   5.904561
    33  Cl   3.798047   3.600079   3.131203   4.070335   3.069117
    34  H    3.454350   4.382366   2.550515   2.595624   2.455567
    35  H    2.072555   2.892754   2.062949   2.893599   2.245484
    36  O    1.307849   2.207863   3.592985   3.935396   4.362482
    37  H    1.866915   2.289422   4.270721   4.583499   5.108497
    38  H    5.536237   4.490478   5.120642   4.900332   5.764242
    39  H    4.599018   3.999007   3.141035   2.749365   3.538660
    40  H    3.725174   2.945562   3.188312   2.821409   3.959700
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.363792   0.000000
    18  H    5.699736   2.479933   0.000000
    19  H    5.383831   3.039434   1.758539   0.000000
    20  C    5.275312   2.116808   1.085624   1.083950   0.000000
    21  C    3.967265   1.088101   2.170664   2.175778   1.523885
    22  H    3.876982   3.052506   3.792271   2.614905   2.800177
    23  C    3.842644   2.134750   3.471835   2.773859   2.520692
    24  H    3.253109   2.495441   4.327062   3.797173   3.480561
    25  O    4.049747   4.018575   3.221081   2.508069   3.038889
    26  C    2.982688   2.091336   2.751156   2.908386   2.553996
    27  H    6.056218   2.407347   1.755636   1.753676   1.084931
    28  N    2.078232   2.596942   4.068458   4.296900   3.846388
    29  C    2.793824   3.419270   3.488548   2.989128   3.179331
    30  O    2.026599   4.238641   4.677324   4.035375   4.271587
    31  H    4.305860   4.906738   4.114371   3.185527   3.877508
    32  H    4.860953   2.459725   3.738359   3.060409   2.731758
    33  Cl   2.277121   6.217088   7.450078   6.685538   6.837137
    34  H    4.559442   7.479348   9.472493   9.564031   9.149167
    35  H    3.179766   7.211743   8.792594   8.562302   8.414448
    36  O    4.213623   7.859585   8.966108   9.071474   8.905277
    37  H    4.524415   8.029220   8.879675   9.014198   8.900651
    38  H    3.781856   2.442956   2.419149   3.112038   2.672214
    39  H    2.626698   2.208722   4.225718   4.539220   3.921594
    40  H    2.556488   3.168139   4.423952   4.935505   4.431464
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173250   0.000000
    23  C    1.524705   1.087181   0.000000
    24  H    2.186891   1.760131   1.085769   0.000000
    25  O    3.056271   3.204647   3.646679   4.227530   0.000000
    26  C    1.546315   2.875609   2.559643   2.812009   2.370007
    27  H    2.139987   3.159745   2.762427   3.744508   4.060742
    28  N    2.500310   3.546150   3.068316   2.760267   3.575171
    29  C    2.549476   2.774301   3.029370   3.324801   1.296576
    30  O    3.431365   3.112118   3.495291   3.481678   2.202583
    31  H    3.905223   3.615406   4.256188   4.781293   0.961577
    32  H    2.145793   1.750894   1.084586   1.747283   4.504629
    33  Cl   5.654466   4.682535   5.018880   4.379226   5.261756
    34  H    7.653585   7.861144   7.464717   6.493044   8.517470
    35  H    7.028609   6.832568   6.766350   5.924419   7.061652
    36  O    7.705864   8.047722   7.957902   7.344632   7.181458
    37  H    7.817163   8.225246   8.190463   7.686548   6.977269
    38  H    2.145876   3.807911   3.470622   3.818162   2.557377
    39  H    2.457899   3.601189   2.869160   2.395704   4.320060
    40  H    3.235108   4.512512   4.022997   3.741654   4.026989
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.476465   0.000000
    28  N    1.476198   4.610333   0.000000
    29  C    1.505935   4.178301   2.392596   0.000000
    30  O    2.387940   5.199178   2.620702   1.216033   0.000000
    31  H    3.211215   4.843000   4.252964   1.867950   2.293165
    32  H    3.488343   2.528277   4.007058   4.047413   4.561566
    33  Cl   4.931370   7.536061   4.290255   4.258445   3.124612
    34  H    6.894116   9.717325   5.446267   7.239236   6.563228
    35  H    6.047042   9.143089   4.831279   5.877756   4.924278
    36  O    6.354776   9.801295   5.279450   6.182307   5.433618
    37  H    6.376641   9.852918   5.466202   6.104326   5.415370
    38  H    1.084400   3.639021   2.109677   2.098704   3.102131
    39  H    2.050149   4.481689   1.008570   3.185989   3.439676
    40  H    2.046525   5.232755   1.009046   2.947393   3.182802
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.113538   0.000000
    33  Cl   5.135908   5.916304   0.000000
    34  H    8.826375   8.181161   4.987392   0.000000
    35  H    7.140239   7.663396   2.964157   2.488642   0.000000
    36  O    7.265527   8.966037   4.806855   3.928079   2.735127
    37  H    7.015745   9.230787   5.202689   4.861420   3.547907
    38  H    3.459507   4.274932   5.821812   7.446512   6.683027
    39  H    5.044430   3.632414   4.694448   5.314708   5.103086
    40  H    4.705914   4.921532   4.832435   5.323404   4.856821
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960389   0.000000
    38  H    6.579011   6.483462   0.000000
    39  H    5.831611   6.136277   2.681495   0.000000
    40  H    4.820866   4.942737   2.193467   1.609470   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.24D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.714081   -0.024528   -0.340352
      2          6           0       -3.920301   -0.913883   -0.701371
      3          6           0       -3.848922   -2.300687   -0.071701
      4          1           0       -2.924285   -2.818774   -0.309615
      5          1           0       -4.660927   -2.915213   -0.445728
      6          1           0       -3.942936   -2.251141    1.009005
      7          6           0       -5.260702   -0.239354   -0.427198
      8          1           0       -5.305044    0.747080   -0.879619
      9          1           0       -5.452101   -0.137036    0.633817
     10          1           0       -6.057729   -0.837723   -0.857168
     11          6           0       -2.379653    0.111313    1.131771
     12          8           0       -1.245322    0.160988    1.540722
     13          7           0       -1.479230   -0.433154   -1.034896
     14          1           0       -1.395595   -1.439476   -1.018179
     15          1           0       -1.554099   -0.174733   -2.007105
     16         29           0        0.184420    0.462062   -0.254214
     17          1           0        3.461889   -2.352951   -0.867875
     18          1           0        5.200317   -2.002425    0.865637
     19          1           0        5.477977   -0.376075    0.257074
     20          6           0        5.126879   -1.365987   -0.010795
     21          6           0        3.706505   -1.337744   -0.562125
     22          1           0        3.841782    0.601904   -1.532939
     23          6           0        3.596713   -0.427915   -1.780683
     24          1           0        2.607240   -0.442893   -2.227464
     25          8           0        3.737818    0.753511    1.666431
     26          6           0        2.653996   -1.018120    0.524684
     27          1           0        5.793644   -1.762612   -0.769206
     28          7           0        1.281931   -1.277086    0.045585
     29          6           0        2.688690    0.415798    0.983504
     30          8           0        1.793533    1.199680    0.732589
     31          1           0        3.698628    1.681719    1.914475
     32          1           0        4.297557   -0.755228   -2.540953
     33         17           0       -0.408151    2.509081   -1.056617
     34          1           0       -3.843402   -1.033456   -1.780183
     35          1           0       -2.924048    0.991803   -0.663739
     36          8           0       -3.420098    0.228578    1.915475
     37          1           0       -3.132031    0.362776    2.821761
     38          1           0        2.867474   -1.635312    1.390377
     39          1           0        1.312831   -1.850010   -0.783883
     40          1           0        0.782129   -1.818148    0.735240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6228301      0.1751990      0.1666032
 Leave Link  202 at Tue Aug  3 05:22:48 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2161.8780164855 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2760
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    368.714 Ang**2
 GePol: Cavity volume                                =    401.123 Ang**3
 Leave Link  301 at Tue Aug  3 05:22:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.59D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   595   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 05:22:53 2021, MaxMem=  4294967296 cpu:        67.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 05:22:54 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999211    0.039697    0.000827   -0.000945 Ang=   4.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75895567264    
 Leave Link  401 at Tue Aug  3 05:23:03 2021, MaxMem=  4294967296 cpu:       134.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22852800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2759.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.55D-15 for   1972    515.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    130.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.75D-12 for   2497   2493.
 E= -2905.06676517664    
 DIIS: error= 3.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.06676517664     IErMin= 1 ErrMin= 3.03D-03
 ErrMax= 3.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-01 BMatP= 1.00D-01
 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.54D-03 MaxDP=7.38D-01              OVMax= 2.97D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.41D-03    CP:  9.73D-01
 E= -2905.10243375979     Delta-E=       -0.035668583153 Rises=F Damp=F
 DIIS: error= 5.78D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10243375979     IErMin= 2 ErrMin= 5.78D-04
 ErrMax= 5.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 1.00D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.66D-04 MaxDP=1.44D-01 DE=-3.57D-02 OVMax= 7.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.23D-04    CP:  9.61D-01  1.06D+00
 E= -2905.10348104533     Delta-E=       -0.001047285539 Rises=F Damp=F
 DIIS: error= 4.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10348104533     IErMin= 3 ErrMin= 4.43D-04
 ErrMax= 4.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 2.76D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03
 Coeff-Com: -0.618D-01 0.509D+00 0.553D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.615D-01 0.506D+00 0.555D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=3.13D-02 DE=-1.05D-03 OVMax= 3.57D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  9.60D-01  1.05D+00  9.33D-01
 E= -2905.10373541553     Delta-E=       -0.000254370202 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10373541553     IErMin= 4 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.45D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com: -0.728D-02 0.140D-01 0.216D+00 0.777D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.727D-02 0.139D-01 0.216D+00 0.777D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=9.06D-03 DE=-2.54D-04 OVMax= 3.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  9.59D-01  1.04D+00  9.70D-01  1.06D+00
 E= -2905.10377436492     Delta-E=       -0.000038949391 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10377436492     IErMin= 5 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.46D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
 Coeff-Com:  0.247D-02-0.478D-01 0.651D-01 0.451D+00 0.529D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.246D-02-0.477D-01 0.649D-01 0.450D+00 0.530D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.21D-03 DE=-3.89D-05 OVMax= 2.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  9.59D-01  1.04D+00  9.78D-01  1.01D+00  9.54D-01
 E= -2905.10379216047     Delta-E=       -0.000017795543 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10379216047     IErMin= 6 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 5.37D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.183D-02-0.153D-01-0.194D-01-0.155D-01 0.143D+00 0.906D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.182D-02-0.153D-01-0.194D-01-0.154D-01 0.142D+00 0.906D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.53D-06 MaxDP=9.61D-04 DE=-1.78D-05 OVMax= 3.11D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.48D-06    CP:  9.59D-01  1.04D+00  9.84D-01  1.01D+00  9.44D-01
                    CP:  1.31D+00
 E= -2905.10381099291     Delta-E=       -0.000018832445 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10381099291     IErMin= 7 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.38D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.938D-03 0.290D-01-0.603D-01-0.352D+00-0.348D+00 0.431D+00
 Coeff-Com:  0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.936D-03 0.290D-01-0.602D-01-0.351D+00-0.347D+00 0.431D+00
 Coeff:      0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.85D-03 DE=-1.88D-05 OVMax= 5.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.68D-06    CP:  9.59D-01  1.04D+00  9.83D-01  1.04D+00  1.03D+00
                    CP:  1.58D+00  2.24D+00
 E= -2905.10384145472     Delta-E=       -0.000030461812 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10384145472     IErMin= 8 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 1.09D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com: -0.327D-02 0.443D-01-0.182D-01-0.235D+00-0.457D+00-0.896D+00
 Coeff-Com:  0.877D+00 0.169D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.327D-02 0.442D-01-0.182D-01-0.235D+00-0.456D+00-0.895D+00
 Coeff:      0.876D+00 0.169D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=3.58D-03 DE=-3.05D-05 OVMax= 1.18D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.60D-01  1.04D+00  9.75D-01  1.07D+00  1.21D+00
                    CP:  2.25D+00  3.00D+00  2.69D+00
 E= -2905.10388122409     Delta-E=       -0.000039769368 Rises=F Damp=F
 DIIS: error= 7.45D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10388122409     IErMin= 9 ErrMin= 7.45D-05
 ErrMax= 7.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 7.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-03-0.157D-03 0.268D-01 0.108D+00 0.368D-01-0.568D+00
 Coeff-Com: -0.409D+00 0.573D+00 0.123D+01
 Coeff:     -0.650D-03-0.157D-03 0.268D-01 0.108D+00 0.368D-01-0.568D+00
 Coeff:     -0.409D+00 0.573D+00 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=3.06D-03 DE=-3.98D-05 OVMax= 8.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  9.60D-01  1.04D+00  9.76D-01  1.12D+00  1.19D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2905.10389259123     Delta-E=       -0.000011367144 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10389259123     IErMin=10 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-03-0.982D-02 0.127D-01 0.810D-01 0.113D+00-0.258D-02
 Coeff-Com: -0.300D+00-0.193D+00 0.403D+00 0.893D+00
 Coeff:      0.494D-03-0.982D-02 0.127D-01 0.810D-01 0.113D+00-0.258D-02
 Coeff:     -0.300D+00-0.193D+00 0.403D+00 0.893D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.57D-06 MaxDP=1.22D-03 DE=-1.14D-05 OVMax= 2.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  9.60D-01  1.04D+00  9.78D-01  1.13D+00  1.18D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.28D+00  1.31D+00
 E= -2905.10389342294     Delta-E=       -0.000000831707 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10389342294     IErMin=11 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 3.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.134D-02-0.100D-02-0.477D-02 0.183D-01 0.416D-01
 Coeff-Com:  0.416D-01-0.108D+00-0.108D+00 0.135D+00 0.986D+00
 Coeff:      0.146D-03-0.134D-02-0.100D-02-0.477D-02 0.183D-01 0.416D-01
 Coeff:      0.416D-01-0.108D+00-0.108D+00 0.135D+00 0.986D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=9.07D-04 DE=-8.32D-07 OVMax= 4.73D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.20D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.37D+00  1.38D+00
                    CP:  1.14D+00
 E= -2905.10389353053     Delta-E=       -0.000000107589 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10389353053     IErMin=12 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 8.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-04 0.164D-02-0.246D-02-0.174D-01-0.142D-01-0.491D-02
 Coeff-Com:  0.807D-01 0.123D-01-0.110D+00-0.146D+00 0.360D+00 0.840D+00
 Coeff:     -0.652D-04 0.164D-02-0.246D-02-0.174D-01-0.142D-01-0.491D-02
 Coeff:      0.807D-01 0.123D-01-0.110D+00-0.146D+00 0.360D+00 0.840D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.48D-07 MaxDP=1.64D-04 DE=-1.08D-07 OVMax= 1.64D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.60D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  2.40D+00  1.38D+00
                    CP:  1.22D+00  1.17D+00
 E= -2905.10389358036     Delta-E=       -0.000000049835 Rises=F Damp=F
 DIIS: error= 8.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10389358036     IErMin=13 ErrMin= 8.66D-06
 ErrMax= 8.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-04 0.453D-03 0.144D-03 0.774D-03-0.591D-02-0.138D-01
 Coeff-Com: -0.760D-02 0.339D-01 0.224D-01-0.469D-01-0.265D+00 0.775D-01
 Coeff-Com:  0.120D+01
 Coeff:     -0.437D-04 0.453D-03 0.144D-03 0.774D-03-0.591D-02-0.138D-01
 Coeff:     -0.760D-02 0.339D-01 0.224D-01-0.469D-01-0.265D+00 0.775D-01
 Coeff:      0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.34D-07 MaxDP=6.19D-05 DE=-4.98D-08 OVMax= 1.26D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.41D+00  1.39D+00
                    CP:  1.25D+00  1.37D+00  1.53D+00
 E= -2905.10389362839     Delta-E=       -0.000000048024 Rises=F Damp=F
 DIIS: error= 7.11D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10389362839     IErMin=14 ErrMin= 7.11D-06
 ErrMax= 7.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-04-0.107D-02 0.160D-02 0.110D-01 0.790D-02 0.596D-02
 Coeff-Com: -0.515D-01-0.788D-02 0.715D-01 0.890D-01-0.316D+00-0.609D+00
 Coeff-Com:  0.159D+00 0.164D+01
 Coeff:      0.436D-04-0.107D-02 0.160D-02 0.110D-01 0.790D-02 0.596D-02
 Coeff:     -0.515D-01-0.788D-02 0.715D-01 0.890D-01-0.316D+00-0.609D+00
 Coeff:      0.159D+00 0.164D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.19D-07 MaxDP=1.12D-04 DE=-4.80D-08 OVMax= 2.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.42D+00  1.40D+00
                    CP:  1.26D+00  1.59D+00  2.61D+00  2.08D+00
 E= -2905.10389368844     Delta-E=       -0.000000060055 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10389368844     IErMin=15 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-04-0.934D-03 0.801D-03 0.474D-02 0.840D-02 0.167D-01
 Coeff-Com: -0.192D-01-0.350D-01 0.203D-01 0.858D-01 0.151D-01-0.448D+00
 Coeff-Com: -0.981D+00 0.116D+01 0.117D+01
 Coeff:      0.589D-04-0.934D-03 0.801D-03 0.474D-02 0.840D-02 0.167D-01
 Coeff:     -0.192D-01-0.350D-01 0.203D-01 0.858D-01 0.151D-01-0.448D+00
 Coeff:     -0.981D+00 0.116D+01 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.51D-04 DE=-6.01D-08 OVMax= 2.47D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.57D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.43D+00  1.41D+00
                    CP:  1.23D+00  1.97D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2905.10389372786     Delta-E=       -0.000000039416 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10389372786     IErMin=16 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 9.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.428D-03-0.691D-03-0.485D-02-0.417D-02 0.288D-02
 Coeff-Com:  0.209D-01-0.121D-02-0.334D-01-0.298D-01 0.170D+00 0.250D+00
 Coeff-Com: -0.294D+00-0.624D+00 0.246D+00 0.130D+01
 Coeff:     -0.147D-04 0.428D-03-0.691D-03-0.485D-02-0.417D-02 0.288D-02
 Coeff:      0.209D-01-0.121D-02-0.334D-01-0.298D-01 0.170D+00 0.250D+00
 Coeff:     -0.294D+00-0.624D+00 0.246D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.76D-07 MaxDP=3.71D-05 DE=-3.94D-08 OVMax= 1.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.43D+00  1.41D+00
                    CP:  1.22D+00  2.07D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.81D+00
 E= -2905.10389373717     Delta-E=       -0.000000009310 Rises=F Damp=F
 DIIS: error= 5.08D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10389373717     IErMin=17 ErrMin= 5.08D-07
 ErrMax= 5.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 2.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.286D-03-0.469D-03-0.229D-02-0.374D-02 0.127D-02
 Coeff-Com:  0.775D-02 0.596D-02-0.165D-01-0.230D-01 0.658D-01 0.171D+00
 Coeff-Com:  0.739D-01-0.416D+00-0.140D+00 0.361D+00 0.915D+00
 Coeff:     -0.127D-04 0.286D-03-0.469D-03-0.229D-02-0.374D-02 0.127D-02
 Coeff:      0.775D-02 0.596D-02-0.165D-01-0.230D-01 0.658D-01 0.171D+00
 Coeff:      0.739D-01-0.416D+00-0.140D+00 0.361D+00 0.915D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=6.34D-05 DE=-9.31D-09 OVMax= 3.16D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.21D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  2.43D+00  1.41D+00
                    CP:  1.22D+00  2.08D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.98D+00  1.10D+00
 E= -2905.10389373781     Delta-E=       -0.000000000643 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10389373781     IErMin=18 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 7.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-06-0.378D-04 0.370D-04 0.600D-03-0.914D-04 0.349D-03
 Coeff-Com: -0.350D-02 0.169D-02 0.351D-02 0.182D-02-0.227D-01-0.191D-01
 Coeff-Com:  0.769D-01 0.577D-01-0.856D-01-0.241D+00 0.203D+00 0.103D+01
 Coeff:      0.964D-06-0.378D-04 0.370D-04 0.600D-03-0.914D-04 0.349D-03
 Coeff:     -0.350D-02 0.169D-02 0.351D-02 0.182D-02-0.227D-01-0.191D-01
 Coeff:      0.769D-01 0.577D-01-0.856D-01-0.241D+00 0.203D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=1.43D-05 DE=-6.43D-10 OVMax= 1.25D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.10D-08    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.20D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  2.43D+00  1.41D+00
                    CP:  1.22D+00  2.09D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  2.03D+00  1.19D+00  1.16D+00
 E= -2905.10389373800     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10389373800     IErMin=19 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-06-0.276D-04 0.729D-04 0.234D-03 0.489D-03-0.679D-03
 Coeff-Com: -0.538D-03-0.482D-03 0.237D-02 0.188D-02-0.125D-01-0.224D-01
 Coeff-Com: -0.151D-02 0.583D-01 0.996D-02-0.623D-01-0.995D-01 0.103D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.899D-06-0.276D-04 0.729D-04 0.234D-03 0.489D-03-0.679D-03
 Coeff:     -0.538D-03-0.482D-03 0.237D-02 0.188D-02-0.125D-01-0.224D-01
 Coeff:     -0.151D-02 0.583D-01 0.996D-02-0.623D-01-0.995D-01 0.103D+00
 Coeff:      0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=5.93D-06 DE=-1.86D-10 OVMax= 3.82D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  9.59D-01  1.04D+00  9.79D-01  1.13D+00  1.20D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  2.43D+00  1.41D+00
                    CP:  1.22D+00  2.09D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  2.04D+00  1.21D+00  1.24D+00  1.17D+00
 E= -2905.10389373802     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10389373802     IErMin=20 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 4.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.615D-06 0.189D-04-0.170D-04-0.246D-03-0.607D-04-0.247D-03
 Coeff-Com:  0.143D-02-0.359D-03-0.148D-02-0.126D-02 0.924D-02 0.115D-01
 Coeff-Com: -0.228D-01-0.343D-01 0.264D-01 0.101D+00-0.524D-01-0.424D+00
 Coeff-Com: -0.176D+00 0.156D+01
 Coeff:     -0.615D-06 0.189D-04-0.170D-04-0.246D-03-0.607D-04-0.247D-03
 Coeff:      0.143D-02-0.359D-03-0.148D-02-0.126D-02 0.924D-02 0.115D-01
 Coeff:     -0.228D-01-0.343D-01 0.264D-01 0.101D+00-0.524D-01-0.424D+00
 Coeff:     -0.176D+00 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=4.59D-06 DE=-1.91D-11 OVMax= 6.97D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10389373837     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10389373837     IErMin=20 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 2.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.728D-04-0.237D-03-0.465D-03 0.679D-03 0.662D-03
 Coeff-Com:  0.311D-03-0.259D-02-0.169D-02 0.153D-01 0.253D-01-0.283D-02
 Coeff-Com: -0.672D-01-0.587D-02 0.846D-01 0.825D-01-0.229D+00-0.104D+01
 Coeff-Com:  0.510D+00 0.163D+01
 Coeff:      0.212D-04-0.728D-04-0.237D-03-0.465D-03 0.679D-03 0.662D-03
 Coeff:      0.311D-03-0.259D-02-0.169D-02 0.153D-01 0.253D-01-0.283D-02
 Coeff:     -0.672D-01-0.587D-02 0.846D-01 0.825D-01-0.229D+00-0.104D+01
 Coeff:      0.510D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.27D-08 MaxDP=1.18D-05 DE=-3.55D-10 OVMax= 1.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00
 E= -2905.10389373847     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10389373847     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.867D-05 0.464D-04-0.106D-03 0.207D-03-0.529D-03 0.374D-03
 Coeff-Com:  0.237D-03 0.100D-03-0.196D-02-0.531D-04 0.133D-01 0.349D-02
 Coeff-Com: -0.181D-01-0.394D-01 0.482D-01 0.211D+00-0.834D-01-0.882D+00
 Coeff-Com:  0.282D+00 0.147D+01
 Coeff:     -0.867D-05 0.464D-04-0.106D-03 0.207D-03-0.529D-03 0.374D-03
 Coeff:      0.237D-03 0.100D-03-0.196D-02-0.531D-04 0.133D-01 0.349D-02
 Coeff:     -0.181D-01-0.394D-01 0.482D-01 0.211D+00-0.834D-01-0.882D+00
 Coeff:      0.282D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.68D-08 MaxDP=3.13D-06 DE=-9.91D-11 OVMax= 9.89D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.66D+00
 E= -2905.10389373846     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 4.12D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10389373847     IErMin=20 ErrMin= 4.12D-08
 ErrMax= 4.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 6.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-04 0.389D-04-0.600D-04 0.153D-03-0.875D-04 0.208D-03
 Coeff-Com: -0.765D-04-0.337D-02-0.489D-02 0.149D-02 0.159D-01-0.698D-03
 Coeff-Com: -0.256D-01-0.157D-01 0.102D+00 0.317D+00-0.329D+00-0.501D+00
 Coeff-Com:  0.295D+00 0.115D+01
 Coeff:     -0.365D-04 0.389D-04-0.600D-04 0.153D-03-0.875D-04 0.208D-03
 Coeff:     -0.765D-04-0.337D-02-0.489D-02 0.149D-02 0.159D-01-0.698D-03
 Coeff:     -0.256D-01-0.157D-01 0.102D+00 0.317D+00-0.329D+00-0.501D+00
 Coeff:      0.295D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.66D-06 DE= 1.00D-11 OVMax= 4.42D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.86D+00  1.47D+00
 E= -2905.10389373844     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10389373847     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 1.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04-0.273D-04 0.559D-04-0.695D-04 0.270D-04-0.298D-06
 Coeff-Com: -0.338D-03-0.765D-03-0.164D-02 0.133D-02 0.296D-02 0.430D-02
 Coeff-Com: -0.975D-02-0.313D-01 0.491D-01 0.188D+00-0.142D+00-0.375D+00
 Coeff-Com:  0.222D+00 0.109D+01
 Coeff:      0.265D-04-0.273D-04 0.559D-04-0.695D-04 0.270D-04-0.298D-06
 Coeff:     -0.338D-03-0.765D-03-0.164D-02 0.133D-02 0.296D-02 0.430D-02
 Coeff:     -0.975D-02-0.313D-01 0.491D-01 0.188D+00-0.142D+00-0.375D+00
 Coeff:      0.222D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.86D-09 MaxDP=2.64D-06 DE= 1.91D-11 OVMax= 1.62D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.45D-09    CP:  1.00D+00  1.89D+00  1.71D+00  1.50D+00
 E= -2905.10389373849     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 5.20D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10389373849     IErMin=20 ErrMin= 5.20D-09
 ErrMax= 5.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 5.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.412D-04-0.327D-04-0.569D-04 0.555D-04 0.835D-03
 Coeff-Com:  0.547D-03-0.257D-02-0.216D-02 0.285D-02 0.866D-02-0.447D-02
 Coeff-Com: -0.416D-01-0.372D-01 0.146D+00 0.505D-01-0.195D+00-0.188D+00
 Coeff-Com:  0.309D+00 0.952D+00
 Coeff:     -0.142D-04 0.412D-04-0.327D-04-0.569D-04 0.555D-04 0.835D-03
 Coeff:      0.547D-03-0.257D-02-0.216D-02 0.285D-02 0.866D-02-0.447D-02
 Coeff:     -0.416D-01-0.372D-01 0.146D+00 0.505D-01-0.195D+00-0.188D+00
 Coeff:      0.309D+00 0.952D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.08D-09 MaxDP=1.63D-06 DE=-4.73D-11 OVMax= 4.81D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.28D-09    CP:  1.00D+00  1.90D+00  1.80D+00  1.61D+00  1.65D+00
 E= -2905.10389373846     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 2.94D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10389373849     IErMin=20 ErrMin= 2.94D-09
 ErrMax= 2.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-14 BMatP= 1.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-06 0.632D-05-0.348D-04-0.294D-04 0.398D-03 0.633D-03
 Coeff-Com: -0.283D-03-0.148D-02 0.798D-04 0.198D-02-0.239D-03-0.695D-02
 Coeff-Com: -0.133D-01 0.173D-02 0.357D-01 0.219D-01-0.891D-01-0.139D+00
 Coeff-Com:  0.214D+00 0.974D+00
 Coeff:      0.278D-06 0.632D-05-0.348D-04-0.294D-04 0.398D-03 0.633D-03
 Coeff:     -0.283D-03-0.148D-02 0.798D-04 0.198D-02-0.239D-03-0.695D-02
 Coeff:     -0.133D-01 0.173D-02 0.357D-01 0.219D-01-0.891D-01-0.139D+00
 Coeff:      0.214D+00 0.974D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.50D-09 MaxDP=8.47D-07 DE= 2.91D-11 OVMax= 1.54D-07

 Error on total polarization charges =  0.01656
 SCF Done:  E(UBHandHLYP) =  -2905.10389374     A.U. after   26 cycles
            NFock= 26  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900702639399D+03 PE=-1.119815323471D+04 EE= 3.230468685089D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 05:35:36 2021, MaxMem=  4294967296 cpu:     12005.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12805634D+03


 **** Warning!!: The largest beta MO coefficient is  0.12758677D+03

 Leave Link  801 at Tue Aug  3 05:35:37 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 05:35:41 2021, MaxMem=  4294967296 cpu:        52.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 05:35:41 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 05:50:17 2021, MaxMem=  4294967296 cpu:     13864.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.48D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.37D+01 5.25D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.46D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-03 5.33D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.24D-05 5.61D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-07 5.39D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.57D-09 4.07D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-11 3.14D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.16D-15 5.74D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-16 1.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 07:16:09 2021, MaxMem=  4294967296 cpu:     82054.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Aug  3 07:16:35 2021, MaxMem=  4294967296 cpu:       372.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 07:16:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 07:26:32 2021, MaxMem=  4294967296 cpu:      9530.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.63441694D-01-4.48492129D+00 7.80199925D-01
 Polarizability= 2.40962109D+02-5.48902288D+00 2.10049717D+02
                 7.61858252D+00-1.75381789D+00 1.99391212D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000221566   -0.000022812    0.000087736
      2        6           0.000054429   -0.000041898    0.000140958
      3        6          -0.000206973   -0.000229672    0.000029178
      4        1           0.000169056   -0.000352743    0.000295135
      5        1          -0.000031886    0.000002082   -0.000006830
      6        1          -0.000025939    0.000008776    0.000017761
      7        6           0.000060054   -0.000008526   -0.000027979
      8        1           0.000036802    0.000069938   -0.000006940
      9        1           0.000008059    0.000001843    0.000026541
     10        1           0.000004249    0.000009126   -0.000002941
     11        6           0.000538123    0.000320802    0.000102507
     12        8           0.000218686   -0.000223150   -0.000402782
     13        7           0.000295291    0.000071654   -0.000203540
     14        1           0.000123998    0.000350643   -0.000504764
     15        1           0.000120955   -0.000025857    0.000097260
     16       29          -0.000015408    0.000209464    0.000307771
     17        1           0.000036777   -0.000030790   -0.000014851
     18        1           0.000031148   -0.000035053   -0.000010581
     19        1           0.000006449   -0.000044384    0.000002874
     20        6           0.000021818   -0.000010705    0.000010762
     21        6          -0.000077395   -0.000028774   -0.000021114
     22        1          -0.000054202    0.000091503   -0.000009713
     23        6           0.000000193   -0.000015061    0.000037952
     24        1           0.000253327    0.000109491   -0.000128691
     25        8           0.000061359    0.000150703   -0.000021156
     26        6           0.000094295   -0.000113626    0.000075565
     27        1           0.000002521   -0.000005024   -0.000015155
     28        7          -0.000730762   -0.000190727   -0.000130309
     29        6           0.000237364   -0.000016140    0.000364002
     30        8          -0.000017709    0.000280493   -0.000096663
     31        1          -0.000099892   -0.000144037    0.000009292
     32        1          -0.000009884    0.000015527    0.000001513
     33       17           0.000017238   -0.000242340   -0.000093100
     34        1          -0.000011063    0.000071173   -0.000095407
     35        1          -0.000176968   -0.000007557    0.000026575
     36        8          -0.000225834    0.000043692   -0.000052891
     37        1          -0.000006703    0.000035886    0.000010100
     38        1          -0.000098586    0.000065241   -0.000078527
     39        1          -0.000283760   -0.000125354    0.000105247
     40        1          -0.000097660    0.000006194    0.000175204
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000730762 RMS     0.000163191
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 07:26:32 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001445432 RMS     0.000239895
 Search for a local minimum.
 Step number   6 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23990D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.39D-05 DEPred=-1.73D-04 R= 1.38D-01
 Trust test= 1.38D-01 RLast= 7.11D-01 DXMaxT set to 5.05D-01
 ITU=  0  0  1  0  0  0
     Eigenvalues ---   -0.00214   0.00113   0.00192   0.00225   0.00250
     Eigenvalues ---    0.00271   0.00293   0.00327   0.00372   0.00614
     Eigenvalues ---    0.00761   0.00870   0.01280   0.01563   0.02003
     Eigenvalues ---    0.02013   0.02278   0.02884   0.03068   0.03627
     Eigenvalues ---    0.03724   0.03865   0.03884   0.04045   0.04411
     Eigenvalues ---    0.04494   0.04526   0.04591   0.04616   0.04721
     Eigenvalues ---    0.04758   0.04791   0.04812   0.04848   0.04875
     Eigenvalues ---    0.04911   0.04959   0.05012   0.05031   0.05112
     Eigenvalues ---    0.05326   0.05649   0.05893   0.05987   0.06173
     Eigenvalues ---    0.06311   0.07353   0.08199   0.08809   0.09555
     Eigenvalues ---    0.11115   0.12646   0.12729   0.12947   0.13068
     Eigenvalues ---    0.13257   0.13507   0.13654   0.14361   0.14512
     Eigenvalues ---    0.15266   0.15312   0.15529   0.15631   0.16142
     Eigenvalues ---    0.16187   0.17146   0.17533   0.19171   0.19321
     Eigenvalues ---    0.19899   0.20227   0.20683   0.21025   0.24812
     Eigenvalues ---    0.25573   0.26124   0.27466   0.27513   0.30519
     Eigenvalues ---    0.30710   0.31389   0.31749   0.32265   0.34091
     Eigenvalues ---    0.34306   0.34915   0.34970   0.35009   0.35055
     Eigenvalues ---    0.35211   0.35254   0.35330   0.35393   0.35474
     Eigenvalues ---    0.35724   0.35768   0.36123   0.36202   0.36230
     Eigenvalues ---    0.36320   0.36616   0.38648   0.47048   0.47111
     Eigenvalues ---    0.47405   0.47464   0.48161   0.50343   0.54998
     Eigenvalues ---    0.55063   0.65487   0.81242   0.88879
 Eigenvalue     1 is  -2.14D-03 should be greater than     0.000000 Eigenvector:
                          D61       D62       D60       D55       D56
   1                    0.29403   0.29313   0.26364   0.24445   0.24355
                          D96       D95      D102       D54      D101
   1                   -0.22963  -0.21893  -0.21533   0.21407  -0.20463
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.13704593D-03 EMin=-2.13510580D-03
 I=     1 Eig=   -2.14D-03 Dot1=  3.77D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.77D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.19D-05.
 Quintic linear search produced a step of -0.44976.
 Iteration  1 RMS(Cart)=  0.12055550 RMS(Int)=  0.00353529
 Iteration  2 RMS(Cart)=  0.00834860 RMS(Int)=  0.00046816
 Iteration  3 RMS(Cart)=  0.00002420 RMS(Int)=  0.00046806
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00046806
 ITry= 1 IFail=0 DXMaxC= 5.98D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91303   0.00016   0.00142   0.00026   0.00167   2.91471
    R2        2.86432  -0.00019  -0.00044  -0.00008  -0.00052   2.86380
    R3        2.78645  -0.00018   0.00082   0.00117   0.00199   2.78844
    R4        2.05415   0.00002  -0.00050  -0.00004  -0.00054   2.05362
    R5        2.88132   0.00068   0.00100   0.00017   0.00117   2.88249
    R6        2.88258  -0.00007  -0.00045   0.00004  -0.00041   2.88217
    R7        2.05629   0.00008  -0.00007  -0.00006  -0.00012   2.05616
    R8        2.05274   0.00025   0.00077   0.00012   0.00089   2.05364
    R9        2.05006   0.00003  -0.00005  -0.00005  -0.00011   2.04996
   R10        2.05209   0.00002   0.00022   0.00000   0.00022   2.05231
   R11        2.05251   0.00005  -0.00006  -0.00001  -0.00007   2.05244
   R12        2.04655   0.00003   0.00005   0.00001   0.00005   2.04660
   R13        2.05118   0.00000  -0.00001   0.00000   0.00000   2.05118
   R14        2.28056   0.00006  -0.00188  -0.00035  -0.00223   2.27833
   R15        2.47148   0.00017  -0.00040   0.00029  -0.00011   2.47137
   R16        1.90849  -0.00034  -0.00100   0.00009  -0.00091   1.90758
   R17        1.90626  -0.00011  -0.00012   0.00023   0.00012   1.90638
   R18        3.86291  -0.00042   0.00645  -0.00804  -0.00159   3.86132
   R19        3.92729  -0.00045   0.00370   0.01456   0.01758   3.94487
   R20        3.82972   0.00012  -0.00151  -0.00590  -0.00786   3.82185
   R21        4.30313  -0.00019  -0.00180   0.00951   0.00772   4.31085
   R22        2.05621   0.00002  -0.00013  -0.00021  -0.00033   2.05588
   R23        2.05153   0.00000  -0.00002   0.00002   0.00001   2.05154
   R24        2.04837  -0.00003   0.00002  -0.00036  -0.00034   2.04803
   R25        2.87972   0.00005  -0.00063   0.00063   0.00000   2.87972
   R26        2.05022   0.00002   0.00006   0.00005   0.00011   2.05033
   R27        2.88127   0.00023  -0.00040  -0.00124  -0.00164   2.87964
   R28        2.92211   0.00026   0.00005   0.00003   0.00007   2.92219
   R29        2.05447   0.00008   0.00015  -0.00016  -0.00002   2.05446
   R30        2.05181  -0.00017  -0.00037  -0.00076  -0.00113   2.05068
   R31        2.04957  -0.00001  -0.00008   0.00014   0.00006   2.04963
   R32        2.45017  -0.00004   0.00025   0.00080   0.00105   2.45123
   R33        1.81712  -0.00013  -0.00005  -0.00005  -0.00010   1.81702
   R34        2.78961   0.00034   0.00021   0.00232   0.00281   2.79242
   R35        2.84580   0.00028   0.00064   0.00132   0.00285   2.84865
   R36        2.04922  -0.00012  -0.00026  -0.00001  -0.00027   2.04895
   R37        1.90592  -0.00003   0.00017  -0.00007   0.00010   1.90602
   R38        1.90682   0.00016   0.00024  -0.00118  -0.00094   1.90588
   R39        2.29797   0.00027   0.00085  -0.00080   0.00053   2.29850
   R40        1.81487   0.00002   0.00006  -0.00006   0.00000   1.81487
    A1        2.03959   0.00031  -0.00701  -0.00071  -0.00772   2.03187
    A2        1.96612   0.00069  -0.00461  -0.00066  -0.00526   1.96086
    A3        1.89505  -0.00015   0.00090   0.00046   0.00134   1.89639
    A4        1.87291  -0.00101   0.00553   0.00216   0.00773   1.88064
    A5        1.82117   0.00009   0.00178  -0.00080   0.00100   1.82217
    A6        1.85536   0.00002   0.00484  -0.00048   0.00438   1.85973
    A7        1.97295   0.00038  -0.00190  -0.00011  -0.00200   1.97094
    A8        1.97184  -0.00020   0.00120  -0.00028   0.00092   1.97276
    A9        1.81346  -0.00009  -0.00032   0.00055   0.00023   1.81369
   A10        1.94885  -0.00023  -0.00086   0.00013  -0.00073   1.94811
   A11        1.88197   0.00007   0.00147   0.00009   0.00155   1.88352
   A12        1.86386   0.00008   0.00066  -0.00034   0.00032   1.86418
   A13        1.96405   0.00058   0.00315   0.00005   0.00320   1.96726
   A14        1.91537  -0.00009  -0.00004   0.00022   0.00018   1.91556
   A15        1.94490  -0.00013  -0.00137  -0.00030  -0.00166   1.94324
   A16        1.86653  -0.00014   0.00043   0.00028   0.00072   1.86725
   A17        1.88959  -0.00025  -0.00175  -0.00017  -0.00192   1.88767
   A18        1.87986   0.00001  -0.00053  -0.00007  -0.00059   1.87926
   A19        1.94187  -0.00003  -0.00021  -0.00031  -0.00053   1.94134
   A20        1.95322  -0.00003  -0.00028   0.00023  -0.00006   1.95316
   A21        1.90738   0.00001   0.00014  -0.00010   0.00003   1.90742
   A22        1.89133   0.00001   0.00015   0.00007   0.00022   1.89154
   A23        1.88145   0.00002   0.00026   0.00001   0.00027   1.88172
   A24        1.88641   0.00001  -0.00003   0.00013   0.00010   1.88651
   A25        2.14146  -0.00057   0.00341   0.00173   0.00514   2.14660
   A26        1.99819   0.00008  -0.00290  -0.00184  -0.00473   1.99346
   A27        2.14243   0.00049  -0.00040   0.00002  -0.00038   2.14205
   A28        1.91526   0.00046  -0.00308  -0.00083  -0.00376   1.91150
   A29        1.89739   0.00063   0.00060  -0.00106  -0.00059   1.89680
   A30        1.96093  -0.00145   0.00833  -0.00181   0.00652   1.96745
   A31        1.85184  -0.00034  -0.00163  -0.00038  -0.00201   1.84983
   A32        1.94191   0.00018   0.00332  -0.00127   0.00206   1.94397
   A33        1.89261   0.00060  -0.00830   0.00553  -0.00277   1.88984
   A34        1.68948  -0.00079  -0.00111   0.01384   0.01172   1.70120
   A35        1.61814   0.00057  -0.01150   0.01493   0.00201   1.62015
   A36        1.38476   0.00027   0.00130   0.00127   0.00337   1.38813
   A37        2.79500   0.00026   0.01606  -0.07706  -0.06116   2.73384
   A38        1.62183  -0.00006   0.01069  -0.00532   0.01086   1.63269
   A39        1.89017  -0.00001   0.00019   0.00037   0.00055   1.89072
   A40        1.94550   0.00004  -0.00034   0.00020  -0.00014   1.94536
   A41        1.88436  -0.00001   0.00028  -0.00037  -0.00008   1.88428
   A42        1.95453   0.00003   0.00034  -0.00008   0.00027   1.95480
   A43        1.88341  -0.00001  -0.00006   0.00034   0.00027   1.88368
   A44        1.90360  -0.00004  -0.00040  -0.00046  -0.00086   1.90273
   A45        1.86911  -0.00001   0.00027  -0.00145  -0.00118   1.86793
   A46        1.89229   0.00008   0.00007  -0.00027  -0.00020   1.89209
   A47        1.81041   0.00000  -0.00026  -0.00168  -0.00193   1.80848
   A48        1.94693  -0.00022   0.00038  -0.00100  -0.00063   1.94630
   A49        1.96489   0.00002   0.00192   0.00112   0.00304   1.96793
   A50        1.97073   0.00016  -0.00236   0.00292   0.00057   1.97130
   A51        1.94646   0.00000   0.00073   0.00024   0.00097   1.94743
   A52        1.96736   0.00034  -0.00199   0.00203   0.00004   1.96741
   A53        1.91093  -0.00003   0.00099  -0.00113  -0.00013   1.91080
   A54        1.88837  -0.00016  -0.00077  -0.00110  -0.00188   1.88649
   A55        1.87543  -0.00001  -0.00011   0.00014   0.00003   1.87546
   A56        1.87158  -0.00015   0.00123  -0.00027   0.00095   1.87253
   A57        1.93298  -0.00013  -0.00003  -0.00060  -0.00063   1.93235
   A58        1.94795   0.00028  -0.00184   0.00723   0.00521   1.95315
   A59        1.97716  -0.00024  -0.00251   0.00849   0.00577   1.98293
   A60        1.88541   0.00006   0.00037  -0.00560  -0.00519   1.88022
   A61        1.86224   0.00007   0.00008   0.00414   0.00436   1.86660
   A62        1.92008  -0.00021   0.00301  -0.00935  -0.00627   1.91380
   A63        1.86939   0.00003   0.00115  -0.00587  -0.00463   1.86476
   A64        1.97236  -0.00011  -0.00410   0.00539  -0.00046   1.97190
   A65        1.95294  -0.00013  -0.00024  -0.03278  -0.03234   1.92060
   A66        1.86058   0.00010   0.00186   0.03604   0.03833   1.89890
   A67        1.91568   0.00021   0.00070   0.00263   0.00343   1.91911
   A68        1.90988  -0.00001   0.00184  -0.00766  -0.00558   1.90430
   A69        1.84697  -0.00006   0.00033  -0.00295  -0.00251   1.84446
   A70        2.01211   0.00013  -0.00059  -0.00071  -0.00134   2.01077
   A71        2.13699  -0.00006   0.00035  -0.00190  -0.00159   2.13540
   A72        2.13409  -0.00007   0.00024   0.00260   0.00292   2.13701
   A73        2.03794  -0.00019  -0.00174   0.00637   0.00304   2.04097
   A74        1.91706   0.00002   0.00056   0.00024   0.00080   1.91786
   A75        3.07424  -0.00052   0.00019   0.01510   0.01509   3.08932
   A76        3.25419   0.00011   0.00146   0.05713   0.05848   3.31268
    D1       -0.90553   0.00047   0.01133   0.00540   0.01674  -0.88878
    D2        1.32896   0.00031   0.00953   0.00524   0.01478   1.34374
    D3       -2.94090   0.00026   0.01070   0.00502   0.01573  -2.92517
    D4        1.27511  -0.00007   0.00905   0.00724   0.01628   1.29139
    D5       -2.77359  -0.00023   0.00725   0.00708   0.01432  -2.75927
    D6       -0.76027  -0.00028   0.00842   0.00686   0.01527  -0.74500
    D7       -2.95795   0.00027   0.01285   0.00656   0.01941  -2.93854
    D8       -0.72347   0.00011   0.01106   0.00640   0.01745  -0.70602
    D9        1.28985   0.00005   0.01222   0.00618   0.01840   1.30826
   D10        2.48475  -0.00003  -0.04044  -0.00491  -0.04535   2.43940
   D11       -0.70617   0.00003  -0.03769  -0.00696  -0.04464  -0.75081
   D12        0.25789  -0.00033  -0.03353  -0.00535  -0.03888   0.21901
   D13       -2.93302  -0.00027  -0.03077  -0.00740  -0.03818  -2.97120
   D14       -1.70618   0.00002  -0.04210  -0.00533  -0.04743  -1.75361
   D15        1.38609   0.00008  -0.03935  -0.00738  -0.04673   1.33936
   D16       -0.74889   0.00006   0.07146   0.00821   0.07968  -0.66921
   D17        1.26932   0.00026   0.06818   0.00670   0.07491   1.34423
   D18       -2.91905   0.00052   0.06342   0.01177   0.07515  -2.84391
   D19        1.52012   0.00018   0.06318   0.00850   0.07171   1.59183
   D20       -2.74485   0.00037   0.05989   0.00700   0.06693  -2.67792
   D21       -0.65005   0.00063   0.05514   0.01207   0.06717  -0.58287
   D22       -2.82234  -0.00015   0.06991   0.00832   0.07824  -2.74410
   D23       -0.80412   0.00005   0.06663   0.00682   0.07346  -0.73066
   D24        1.29068   0.00031   0.06187   0.01188   0.07370   1.36438
   D25       -0.95697  -0.00001   0.01868  -0.00169   0.01698  -0.93999
   D26       -3.03313  -0.00014   0.01613  -0.00222   0.01390  -3.01923
   D27        1.16938  -0.00002   0.01766  -0.00210   0.01557   1.18495
   D28        3.07981   0.00014   0.01936  -0.00132   0.01805   3.09785
   D29        1.00364   0.00000   0.01681  -0.00185   0.01496   1.01861
   D30       -1.07703   0.00013   0.01835  -0.00172   0.01663  -1.06040
   D31        1.03748   0.00013   0.01815  -0.00103   0.01712   1.05460
   D32       -1.03869   0.00000   0.01560  -0.00156   0.01404  -1.02465
   D33       -3.11936   0.00012   0.01714  -0.00143   0.01570  -3.10365
   D34        0.89599  -0.00013   0.00384   0.00353   0.00737   0.90336
   D35       -1.22272  -0.00011   0.00399   0.00351   0.00750  -1.21522
   D36        2.97161  -0.00011   0.00412   0.00328   0.00740   2.97901
   D37       -3.14020   0.00003   0.00151   0.00325   0.00476  -3.13545
   D38        1.02427   0.00005   0.00166   0.00323   0.00489   1.02916
   D39       -1.06458   0.00005   0.00179   0.00300   0.00479  -1.05980
   D40       -1.08695   0.00003   0.00321   0.00322   0.00643  -1.08053
   D41        3.07752   0.00005   0.00336   0.00320   0.00656   3.08408
   D42        0.98866   0.00005   0.00349   0.00297   0.00646   0.99512
   D43       -3.08256   0.00001  -0.00446   0.00113  -0.00333  -3.08590
   D44        0.00968   0.00003  -0.00159  -0.00087  -0.00245   0.00722
   D45        2.22822  -0.00049  -0.07410   0.10259   0.02911   2.25734
   D46       -1.21815  -0.00030  -0.06256   0.03026  -0.03290  -1.25105
   D47        0.07288  -0.00016  -0.07888   0.10597   0.02765   0.10053
   D48        2.90969   0.00003  -0.06734   0.03364  -0.03436   2.87533
   D49       -1.95738  -0.00020  -0.07381   0.10384   0.03059  -1.92679
   D50        0.87942  -0.00002  -0.06226   0.03151  -0.03142   0.84800
   D51        2.27281  -0.00045  -0.07161   0.04117  -0.03076   2.24205
   D52        0.16060  -0.00011  -0.07518   0.05791  -0.01702   0.14358
   D53       -1.88482  -0.00009  -0.07363   0.04331  -0.03008  -1.91490
   D54        3.06004  -0.00002  -0.00860   0.12844   0.12008  -3.10307
   D55        0.88695  -0.00011  -0.00617   0.14667   0.14077   1.02772
   D56       -1.12446  -0.00003  -0.00752   0.14613   0.13902  -0.98544
   D57       -0.19415  -0.00012  -0.01006   0.07131   0.06159  -0.13256
   D58       -2.36724  -0.00021  -0.00763   0.08954   0.08229  -2.28495
   D59        1.90453  -0.00014  -0.00898   0.08900   0.08054   1.98507
   D60        0.99944   0.00017   0.00929   0.15819   0.16641   1.16585
   D61       -1.17365   0.00008   0.01172   0.17642   0.18711  -0.98654
   D62        3.09812   0.00015   0.01036   0.17588   0.18536  -2.99970
   D63        0.07977   0.00009   0.00233  -0.05291  -0.05099   0.02878
   D64       -2.74008  -0.00011  -0.01015   0.02959   0.01994  -2.72014
   D65       -1.08861   0.00002   0.00636  -0.00399   0.00238  -1.08623
   D66        3.12668   0.00006   0.00590  -0.00219   0.00371   3.13039
   D67        0.89019   0.00001   0.00721  -0.00627   0.00093   0.89112
   D68        3.07385  -0.00001   0.00612  -0.00455   0.00158   3.07543
   D69        1.00596   0.00003   0.00566  -0.00276   0.00290   1.00886
   D70       -1.23054  -0.00002   0.00696  -0.00684   0.00013  -1.23041
   D71        0.99041   0.00000   0.00625  -0.00462   0.00163   0.99205
   D72       -1.07748   0.00004   0.00579  -0.00283   0.00296  -1.07452
   D73        2.96921   0.00000   0.00709  -0.00690   0.00019   2.96940
   D74       -3.13142   0.00007   0.00557   0.00349   0.00906  -3.12236
   D75        1.02347   0.00004   0.00748   0.00328   0.01076   1.03423
   D76       -1.05816   0.00003   0.00653   0.00309   0.00962  -1.04854
   D77       -1.07744  -0.00003   0.00617   0.00096   0.00713  -1.07031
   D78        3.07745  -0.00006   0.00807   0.00075   0.00883   3.08628
   D79        0.99582  -0.00006   0.00713   0.00056   0.00769   1.00351
   D80        1.15593  -0.00006   0.00715   0.00408   0.01123   1.16715
   D81       -0.97237  -0.00009   0.00906   0.00387   0.01293  -0.95944
   D82       -3.05400  -0.00010   0.00811   0.00368   0.01179  -3.04221
   D83       -0.91432   0.00010   0.00074   0.01376   0.01451  -0.89980
   D84       -3.01671  -0.00002   0.00374  -0.00296   0.00076  -3.01595
   D85        1.19865   0.00004   0.00357   0.00295   0.00652   1.20517
   D86       -2.92879   0.00011  -0.00034   0.01592   0.01560  -2.91319
   D87        1.25200  -0.00001   0.00266  -0.00080   0.00185   1.25385
   D88       -0.81582   0.00005   0.00250   0.00510   0.00761  -0.80822
   D89        1.13045   0.00027  -0.00049   0.01386   0.01339   1.14384
   D90       -0.97194   0.00015   0.00251  -0.00286  -0.00037  -0.97230
   D91       -3.03977   0.00021   0.00235   0.00305   0.00539  -3.03437
   D92        3.12757   0.00011  -0.00173   0.00556   0.00378   3.13135
   D93       -0.01657   0.00005  -0.00019   0.00066   0.00052  -0.01604
   D94       -1.91292   0.00022   0.01884  -0.09422  -0.07546  -1.98838
   D95        0.28034   0.00013   0.01603  -0.13136  -0.11551   0.16484
   D96        2.30001   0.00017   0.01787  -0.13778  -0.11977   2.18023
   D97        0.25552   0.00015   0.01462  -0.07623  -0.06185   0.19368
   D98        2.44879   0.00005   0.01180  -0.11337  -0.10190   2.34689
   D99       -1.81473   0.00009   0.01365  -0.11979  -0.10616  -1.92090
   D100       2.27760   0.00011   0.01757  -0.08564  -0.06812   2.20948
   D101      -1.81232   0.00002   0.01475  -0.12278  -0.10817  -1.92049
   D102       0.20735   0.00006   0.01660  -0.12920  -0.11244   0.09491
   D103      -1.20698   0.00010  -0.01729   0.04955   0.03234  -1.17463
   D104       1.93715   0.00016  -0.01882   0.05444   0.03561   1.97277
   D105       2.92584  -0.00015  -0.01343   0.03205   0.01883   2.94467
   D106      -0.21321  -0.00009  -0.01497   0.03694   0.02210  -0.19111
   D107       0.87010   0.00005  -0.01755   0.04374   0.02623   0.89633
   D108      -2.26896   0.00011  -0.01909   0.04863   0.02950  -2.23946
   D109      -3.08147   0.00005   0.00497   0.02844   0.03377  -3.04771
   D110       0.05740  -0.00001   0.00662   0.02321   0.03026   0.08767
         Item               Value     Threshold  Converged?
 Maximum Force            0.001445     0.000450     NO 
 RMS     Force            0.000240     0.000300     YES
 Maximum Displacement     0.597569     0.001800     NO 
 RMS     Displacement     0.120966     0.001200     NO 
 Predicted change in Energy=-2.053405D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 07:26:33 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.726559   -0.103126   -0.377069
      2          6           0       -3.903881   -1.054019   -0.674899
      3          6           0       -3.762638   -2.408150    0.012900
      4          1           0       -2.815605   -2.893740   -0.206936
      5          1           0       -4.547390   -3.075584   -0.326903
      6          1           0       -3.852931   -2.315055    1.091164
      7          6           0       -5.264854   -0.423099   -0.399454
      8          1           0       -5.360956    0.537564   -0.896961
      9          1           0       -5.435796   -0.277549    0.660033
     10          1           0       -6.045470   -1.073960   -0.780489
     11          6           0       -2.363797    0.084281    1.082344
     12          8           0       -1.224890    0.147084    1.472875
     13          7           0       -1.498818   -0.486629   -1.100190
     14          1           0       -1.417980   -1.492686   -1.117676
     15          1           0       -1.587407   -0.198221   -2.062830
     16         29           0        0.179244    0.382146   -0.322692
     17          1           0        3.582888   -2.367607   -0.920121
     18          1           0        5.159651   -2.124764    0.975775
     19          1           0        5.490082   -0.467396    0.488805
     20          6           0        5.164283   -1.438461    0.134614
     21          6           0        3.798615   -1.372006   -0.538258
     22          1           0        4.029807    0.615208   -1.386889
     23          6           0        3.799512   -0.397143   -1.709463
     24          1           0        2.851612   -0.375147   -2.237291
     25          8           0        3.633097    0.604181    1.774237
     26          6           0        2.650346   -1.109634    0.463666
     27          1           0        5.895390   -1.794493   -0.583663
     28          7           0        1.324381   -1.353796   -0.141109
     29          6           0        2.633070    0.296112    1.007691
     30          8           0        1.742322    1.083853    0.751853
     31          1           0        3.562281    1.514236    2.076427
     32          1           0        4.559911   -0.691643   -2.424624
     33         17           0       -0.384733    2.445530   -1.115330
     34          1           0       -3.843896   -1.216313   -1.749128
     35          1           0       -2.989517    0.893841   -0.720412
     36          8           0       -3.392655    0.229779    1.876446
     37          1           0       -3.092129    0.393050    2.773873
     38          1           0        2.792751   -1.772287    1.309966
     39          1           0        1.432798   -1.792294   -1.042932
     40          1           0        0.820061   -2.017985    0.426065
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542396   0.000000
     3  C    2.557082   1.525349   0.000000
     4  H    2.797213   2.188129   1.086738   0.000000
     5  H    3.486179   2.149868   1.084790   1.745434   0.000000
     6  H    2.883929   2.170665   1.086035   1.759541   1.752595
     7  C    2.558480   1.525181   2.523314   3.484243   2.748762
     8  H    2.760583   2.169220   3.472707   4.327678   3.747226
     9  H    2.906195   2.175251   2.785265   3.802828   3.097146
    10  H    3.481442   2.144284   2.760589   3.751346   2.540962
    11  C    1.515455   2.599132   3.051668   3.276429   4.091308
    12  O    2.395811   3.637661   3.885989   3.820831   4.966266
    13  N    1.475577   2.507414   3.171134   2.885483   4.073629
    14  H    2.047377   2.562847   2.759293   2.178476   3.595010
    15  H    2.036787   2.832806   3.731497   3.495516   4.478187
    16  Cu   2.946547   4.342641   4.841158   4.440039   5.856363
    17  H    6.725466   7.605087   7.404655   6.459578   8.182576
    18  H    8.252848   9.274633   8.978567   8.099063   9.840105
    19  H    8.270165   9.483927   9.466036   8.680762  10.402830
    20  C    8.019372   9.112338   8.980258   8.118688   9.859501
    21  C    6.649356   7.710267   7.651792   6.795097   8.520718
    22  H    6.869077   8.138590   8.474804   7.782330   9.397543
    23  C    6.667183   7.800260   8.012290   7.228441   8.874474
    24  H    5.886460   6.966966   7.276315   6.525565   8.104762
    25  O    6.750825   8.096539   8.177613   7.599096   9.212808
    26  C    5.534528   6.652617   6.558635   5.788727   7.503156
    27  H    8.788709   9.827631   9.695874   8.788157  10.524199
    28  N    4.246171   5.263983   5.197417   4.417606   6.121827
    29  C    5.550007   6.883726   7.014821   6.429505   8.044158
    30  O    4.759652   6.203686   6.560848   6.124967   7.617422
    31  H    6.941542   8.361178   8.561407   8.082167   9.623367
    32  H    7.591540   8.650354   8.840404   8.010343   9.645027
    33  Cl   3.539044   4.982491   6.020079   5.936508   6.959313
    34  H    2.090495   1.088074   2.128807   2.499900   2.444283
    35  H    1.086728   2.152276   3.469670   3.826183   4.282308
    36  O    2.373361   2.901526   3.250902   3.798664   4.136857
    37  H    3.210649   3.827138   3.989897   4.445749   4.874835
    38  H    6.007908   7.021429   6.712661   5.917119   7.632534
    39  H    4.538382   5.400059   5.337285   4.467773   6.158098
    40  H    4.109771   4.945399   4.617798   3.792848   5.522228
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791946   0.000000
     8  H    3.790015   1.086105   0.000000
     9  H    2.615869   1.083014   1.759046   0.000000
    10  H    3.138571   1.085435   1.754747   1.755300   0.000000
    11  C    2.823900   3.296861   3.620231   3.121930   4.285602
    12  O    3.621386   4.489101   4.782848   4.309612   5.459542
    13  N    3.699597   3.831199   4.000797   4.317626   4.595564
    14  H    3.388842   4.056882   4.440460   4.558471   4.658615
    15  H    4.422811   4.042400   4.017499   4.714910   4.720767
    16  Cu   5.052952   5.503863   5.572051   5.738434   6.409126
    17  H    7.703209   9.073849   9.403876   9.391586   9.715879
    18  H    9.015329  10.651629  11.012642  10.759897  11.390495
    19  H    9.542986  10.791645  10.985231  10.928869  11.621015
    20  C    9.110080  10.492048  10.758693  10.676397  11.252948
    21  C    7.879753   9.114063   9.363378   9.375931   9.851574
    22  H    8.767254   9.404457   9.403854   9.725459  10.233876
    23  C    8.371487   9.158576   9.243809   9.535184   9.911849
    24  H    7.732577   8.322076   8.371128   8.779815   9.042604
    25  O    8.064066   9.217037   9.382576   9.179528  10.149752
    26  C    6.643749   7.991664   8.291292   8.131213   8.784442
    27  H    9.904837  11.245697  11.499651  11.499726  11.964199
    28  N    5.408057   6.659651   6.988725   6.892034   7.402825
    29  C    6.992380   8.054472   8.221341   8.096700   8.966144
    30  O    6.555499   7.259265   7.312563   7.306656   8.225202
    31  H    8.403546   9.370249   9.456166   9.283429  10.352276
    32  H    9.261325  10.034910  10.112779  10.469038  10.738876
    33  Cl   6.289689   5.705882   5.333930   6.006689   6.674045
    34  H    3.045418   2.114220   2.470576   3.036360   2.409451
    35  H    3.784747   2.648491   2.404542   3.043364   3.635203
    36  O    2.702722   3.018460   3.414781   2.431351   3.974478
    37  H    3.277829   3.931519   4.317810   3.226577   4.848488
    38  H    6.671398   8.346700   8.757218   8.388423   9.108886
    39  H    5.724209   6.866388   7.183636   7.236859   7.517272
    40  H    4.729425   6.344393   6.818078   6.497661   7.034378
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205640   0.000000
    13  N    2.416109   2.664075   0.000000
    14  H    2.867313   3.071984   1.009450   0.000000
    15  H    3.251878   3.570975   1.008812   1.611726   0.000000
    16  Cu   2.920601   2.291486   2.043323   2.588072   2.546755
    17  H    6.736815   5.929994   5.421646   5.080668   5.722235
    18  H    7.841779   6.794907   7.164379   6.931615   7.646403
    19  H    7.895572   6.814458   7.167287   7.166123   7.528223
    20  C    7.738794   6.717621   6.843073   6.700549   7.207793
    21  C    6.536241   5.620311   5.400228   5.250062   5.719381
    22  H    6.874385   6.000769   5.644638   5.847569   5.715912
    23  C    6.783240   5.972276   5.333997   5.364014   5.402160
    24  H    6.199318   5.536779   4.497963   4.553223   4.445968
    25  O    6.059023   4.888742   5.982371   6.186549   6.528446
    26  C    5.191322   4.197058   4.477650   4.381626   5.017211
    27  H    8.632471   7.661427   7.526728   7.339049   7.792835
    28  N    4.143376   3.369922   3.105201   2.914364   3.675170
    29  C    5.001912   3.888761   4.704078   4.912024   5.242603
    30  O    4.238937   3.194019   4.049873   4.485666   4.544585
    31  H    6.176680   5.015016   6.301514   6.636781   6.825338
    32  H    7.799912   7.025517   6.205188   6.171301   6.177692
    33  Cl   3.784438   3.561955   3.136714   4.071504   3.055094
    34  H    3.449561   4.370280   2.540265   2.521940   2.495328
    35  H    2.072883   2.912399   2.066909   2.884971   2.227240
    36  O    1.307791   2.206562   3.600031   3.978819   4.354308
    37  H    1.867371   2.289034   4.280285   4.637125   5.099753
    38  H    5.485311   4.455554   5.087173   4.868457   5.747975
    39  H    4.738403   4.141712   3.209737   2.867453   3.564112
    40  H    3.871327   3.156764   3.170442   2.769097   3.911782
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.416203   0.000000
    18  H    5.724951   2.477817   0.000000
    19  H    5.439232   3.038629   1.758748   0.000000
    20  C    5.326758   2.115795   1.085627   1.083773   0.000000
    21  C    4.027823   1.087925   2.170567   2.175831   1.523884
    22  H    4.001708   3.052015   3.790273   2.612022   2.796348
    23  C    3.954335   2.133710   3.470613   2.774049   2.519437
    24  H    3.373534   2.497919   4.325737   3.794948   3.479227
    25  O    4.046667   4.011685   3.227235   2.499801   3.034021
    26  C    2.991673   2.089736   2.754878   2.911564   2.556615
    27  H    6.122107   2.406103   1.755631   1.753753   1.084988
    28  N    2.087536   2.595289   4.068306   4.305295   3.850719
    29  C    2.792594   3.422574   3.499324   3.002450   3.190305
    30  O    2.022437   4.253911   4.692920   4.064637   4.295680
    31  H    4.299109   4.903920   4.123753   3.188076   3.880137
    32  H    4.976081   2.454987   3.738481   3.066525   2.733624
    33  Cl   2.281205   6.240706   7.483348   6.750691   6.887621
    34  H    4.558009   7.561074   9.450620   9.627687   9.205711
    35  H    3.234357   7.339853   8.854262   8.672876   8.523800
    36  O    4.197367   7.951440   8.916110   9.017462   8.890343
    37  H    4.504522   8.113117   8.812741   8.922794   8.859371
    38  H    3.759996   2.439674   2.416224   3.106871   2.667781
    39  H    2.611193   2.229115   4.251487   4.534658   3.928841
    40  H    2.594593   3.093164   4.375571   4.921114   4.392387
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173164   0.000000
    23  C    1.523838   1.087172   0.000000
    24  H    2.185693   1.758445   1.085173   0.000000
    25  O    3.046366   3.185941   3.628569   4.202638   0.000000
    26  C    1.546354   2.881414   2.559437   2.806269   2.370772
    27  H    2.139398   3.151544   2.759116   3.743476   4.053555
    28  N    2.505971   3.570472   3.082401   2.772033   3.582234
    29  C    2.555596   2.790468   3.037123   3.320882   1.297134
    30  O    3.453110   3.166454   3.533194   3.506307   2.202359
    31  H    3.901643   3.608516   4.247660   4.762666   0.961526
    32  H    2.144958   1.750933   1.084616   1.747441   4.490945
    33  Cl   5.692714   4.786646   5.093298   4.437222   5.280448
    34  H    7.739407   8.092026   7.687281   6.765773   8.463671
    35  H    7.158630   7.056397   6.981101   6.166850   7.082811
    36  O    7.753121   8.117318   8.060958   7.501976   7.036464
    37  H    7.846527   8.251258   8.259505   7.812167   6.802391
    38  H    2.141943   3.808341   3.467210   3.812938   2.563071
    39  H    2.455286   3.557924   2.827021   2.334059   4.303586
    40  H    3.196716   4.530229   4.008084   3.730895   4.075108
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.477965   0.000000
    28  N    1.477684   4.613479   0.000000
    29  C    1.507443   4.188768   2.398876   0.000000
    30  O    2.391432   5.226515   2.629485   1.216314   0.000000
    31  H    3.212058   4.844292   4.260431   1.868008   2.291719
    32  H    3.487603   2.527631   4.015164   4.058222   4.602304
    33  Cl   4.933976   7.596079   4.278441   4.270170   3.140844
    34  H    6.861706   9.825797   5.414398   7.199900   6.538463
    35  H    6.101148   9.283718   4.898692   5.912453   4.959231
    36  O    6.348846   9.819247   5.369234   6.088390   5.325612
    37  H    6.369547   9.840421   5.572625   5.992220   5.285612
    38  H    1.084256   3.634927   2.106386   2.096460   3.093934
    39  H    2.053846   4.486164   1.008622   3.163407   3.404303
    40  H    2.043639   5.179621   1.008549   2.996721   3.252400
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.110835   0.000000
    33  Cl   5.160770   6.000467   0.000000
    34  H    8.771671   8.447221   5.077066   0.000000
    35  H    7.150752   7.900124   3.057548   2.498193   0.000000
    36  O    7.075377   9.087989   4.786217   3.929324   2.710567
    37  H    6.784147   9.314218   5.164162   4.859294   3.531480
    38  H    3.461340   4.270575   5.811062   7.328863   6.683210
    39  H    5.019784   3.591566   4.611703   5.354807   5.184227
    40  H    4.766556   4.885907   4.873437   5.208323   4.930114
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960390   0.000000
    38  H    6.525980   6.439217   0.000000
    39  H    5.991373   6.310205   2.717719   0.000000
    40  H    4.990293   5.160477   2.175581   1.607586   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.59D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.744135   -0.005712   -0.352865
      2          6           0       -3.922580   -0.937267   -0.702802
      3          6           0       -3.778911   -2.330116   -0.097805
      4          1           0       -2.832707   -2.801521   -0.349748
      5          1           0       -4.564926   -2.976144   -0.474097
      6          1           0       -3.865281   -2.301742    0.984418
      7          6           0       -5.282510   -0.324191   -0.385149
      8          1           0       -5.380369    0.664513   -0.823911
      9          1           0       -5.449595   -0.242345    0.681765
     10          1           0       -6.064540   -0.951207   -0.801622
     11          6           0       -2.376063    0.094066    1.113823
     12          8           0       -1.235741    0.133569    1.503276
     13          7           0       -1.519049   -0.345042   -1.102096
     14          1           0       -1.438327   -1.348235   -1.180061
     15          1           0       -1.611120    0.000453   -2.045419
     16         29           0        0.161873    0.475915   -0.280087
     17          1           0        3.563179   -2.232586   -1.053381
     18          1           0        5.146832   -2.103396    0.847915
     19          1           0        5.475579   -0.419798    0.459824
     20          6           0        5.148444   -1.367975    0.049330
     21          6           0        3.780344   -1.261590   -0.613397
     22          1           0        4.008556    0.772893   -1.342395
     23          6           0        3.777037   -0.218372   -1.724147
     24          1           0        2.827227   -0.164980   -2.246268
     25          8           0        3.623333    0.572612    1.813823
     26          6           0        2.635737   -1.059849    0.406596
     27          1           0        5.876919   -1.680256   -0.691619
     28          7           0        1.307571   -1.267594   -0.206892
     29          6           0        2.620511    0.310811    1.033846
     30          8           0        1.728881    1.112306    0.828852
     31          1           0        3.553662    1.462935    2.170197
     32          1           0        4.534818   -0.469413   -2.458409
     33         17           0       -0.404873    2.582950   -0.945747
     34          1           0       -3.866507   -1.034963   -1.785029
     35          1           0       -3.008286    1.009976   -0.634962
     36          8           0       -3.402022    0.191602    1.918939
     37          1           0       -3.098228    0.300914    2.823433
     38          1           0        2.781180   -1.771946    1.211193
     39          1           0        1.412687   -1.651308   -1.133732
     40          1           0        0.805279   -1.964623    0.321336
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6180154      0.1747303      0.1661607
 Leave Link  202 at Tue Aug  3 07:26:33 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.3101212777 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2788
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     198
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    369.595 Ang**2
 GePol: Cavity volume                                =    401.257 Ang**3
 Leave Link  301 at Tue Aug  3 07:26:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.55D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   598   598   598   598   598 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 07:26:36 2021, MaxMem=  4294967296 cpu:        34.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 07:26:36 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999613   -0.027481    0.003242   -0.002869 Ang=  -3.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75853719688    
 Leave Link  401 at Tue Aug  3 07:26:44 2021, MaxMem=  4294967296 cpu:       113.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23318832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   1547.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2052   1546.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    154.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.16D-09 for   2463   2460.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    158.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.13D-15 for   2136    155.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    340.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.13D-16 for   2779   2595.
 E= -2905.06447228943    
 DIIS: error= 3.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.06447228943     IErMin= 1 ErrMin= 3.56D-03
 ErrMax= 3.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.77D-03 MaxDP=4.46D-01              OVMax= 2.95D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.36D-03    CP:  9.56D-01
 E= -2905.10225716513     Delta-E=       -0.037784875700 Rises=F Damp=F
 DIIS: error= 8.31D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10225716513     IErMin= 2 ErrMin= 8.31D-04
 ErrMax= 8.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.07D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03
 Coeff-Com: -0.784D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.778D-01 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.21D-04 MaxDP=8.88D-02 DE=-3.78D-02 OVMax= 1.28D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.62D-04    CP:  9.49D-01  1.10D+00
 E= -2905.10320242065     Delta-E=       -0.000945255521 Rises=F Damp=F
 DIIS: error= 9.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10320242065     IErMin= 2 ErrMin= 8.31D-04
 ErrMax= 9.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-03 BMatP= 3.75D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03
 Coeff-Com: -0.682D-01 0.583D+00 0.485D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.676D-01 0.578D+00 0.490D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.65D-04 MaxDP=1.27D-01 DE=-9.45D-04 OVMax= 6.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.99D-04    CP:  9.57D-01  1.07D+00  5.00D-01
 E= -2905.10382402488     Delta-E=       -0.000621604224 Rises=F Damp=F
 DIIS: error= 1.91D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10382402488     IErMin= 4 ErrMin= 1.91D-04
 ErrMax= 1.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 3.75D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
 Coeff-Com: -0.761D-02 0.112D-01 0.129D+00 0.868D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.760D-02 0.112D-01 0.128D+00 0.868D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.52D-05 MaxDP=9.01D-03 DE=-6.22D-04 OVMax= 1.98D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  9.58D-01  1.07D+00  5.52D-01  1.06D+00
 E= -2905.10385822767     Delta-E=       -0.000034202793 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10385822767     IErMin= 5 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 1.26D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com:  0.331D-02-0.599D-01 0.204D-01 0.503D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.330D-02-0.598D-01 0.204D-01 0.502D+00 0.534D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.06D-05 MaxDP=8.18D-03 DE=-3.42D-05 OVMax= 1.18D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  9.57D-01  1.07D+00  5.84D-01  1.04D+00  9.12D-01
 E= -2905.10387178042     Delta-E=       -0.000013552753 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10387178042     IErMin= 6 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 5.94D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com:  0.193D-02-0.220D-01-0.696D-02 0.769D-01 0.203D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.193D-02-0.220D-01-0.695D-02 0.768D-01 0.203D+00 0.747D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.21D-03 DE=-1.36D-05 OVMax= 1.42D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.71D-06    CP:  9.58D-01  1.07D+00  5.86D-01  1.05D+00  9.21D-01
                    CP:  1.23D+00
 E= -2905.10388066208     Delta-E=       -0.000008881657 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10388066208     IErMin= 7 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 9.49D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.811D-03 0.214D-01-0.146D-01-0.234D+00-0.193D+00 0.357D+00
 Coeff-Com:  0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.810D-03 0.214D-01-0.145D-01-0.234D+00-0.193D+00 0.356D+00
 Coeff:      0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=8.25D-04 DE=-8.88D-06 OVMax= 2.43D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.27D-06    CP:  9.58D-01  1.07D+00  5.86D-01  1.05D+00  1.03D+00
                    CP:  1.36D+00  1.50D+00
 E= -2905.10389360461     Delta-E=       -0.000012942529 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10389360461     IErMin= 8 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 6.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.168D-02 0.219D-01 0.323D-02-0.994D-01-0.209D+00-0.606D+00
 Coeff-Com:  0.161D+00 0.173D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.168D-02 0.219D-01 0.323D-02-0.992D-01-0.209D+00-0.606D+00
 Coeff:      0.161D+00 0.173D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=2.67D-03 DE=-1.29D-05 OVMax= 4.44D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.88D-06    CP:  9.57D-01  1.07D+00  5.90D-01  1.05D+00  1.09D+00
                    CP:  1.81D+00  2.46D+00  2.16D+00
 E= -2905.10391140005     Delta-E=       -0.000017795442 Rises=F Damp=F
 DIIS: error= 8.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10391140005     IErMin= 9 ErrMin= 8.83D-05
 ErrMax= 8.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-03-0.145D-01 0.167D-01 0.207D+00 0.129D+00-0.655D+00
 Coeff-Com: -0.994D+00 0.654D+00 0.166D+01
 Coeff:      0.237D-03-0.145D-01 0.167D-01 0.207D+00 0.129D+00-0.655D+00
 Coeff:     -0.994D+00 0.654D+00 0.166D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=2.44D-03 DE=-1.78D-05 OVMax= 6.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.57D-01  1.07D+00  5.86D-01  1.07D+00  1.15D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2905.10392479589     Delta-E=       -0.000013395841 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10392479589     IErMin=10 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-03-0.122D-01 0.281D-02 0.882D-01 0.108D+00 0.763D-01
 Coeff-Com: -0.291D+00-0.469D+00 0.342D+00 0.115D+01
 Coeff:      0.704D-03-0.122D-01 0.281D-02 0.882D-01 0.108D+00 0.763D-01
 Coeff:     -0.291D+00-0.469D+00 0.342D+00 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.42D-06 MaxDP=1.12D-03 DE=-1.34D-05 OVMax= 2.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.57D-01  1.07D+00  5.88D-01  1.07D+00  1.16D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.59D+00  1.62D+00
 E= -2905.10392661528     Delta-E=       -0.000001819392 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10392661528     IErMin=11 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 3.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.778D-03-0.165D-02-0.618D-02 0.216D-02 0.108D+00
 Coeff-Com:  0.436D-01-0.161D+00-0.143D+00 0.235D+00 0.924D+00
 Coeff:      0.121D-03-0.778D-03-0.165D-02-0.618D-02 0.216D-02 0.108D+00
 Coeff:      0.436D-01-0.161D+00-0.143D+00 0.235D+00 0.924D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=3.51D-04 DE=-1.82D-06 OVMax= 4.74D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.57D-01  1.07D+00  5.89D-01  1.07D+00  1.17D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.69D+00  1.72D+00
                    CP:  1.18D+00
 E= -2905.10392673404     Delta-E=       -0.000000118760 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10392673404     IErMin=12 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 7.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-04 0.209D-02-0.142D-02-0.202D-01-0.217D-01 0.392D-01
 Coeff-Com:  0.720D-01 0.149D-01-0.127D+00-0.114D+00 0.438D+00 0.719D+00
 Coeff:     -0.863D-04 0.209D-02-0.142D-02-0.202D-01-0.217D-01 0.392D-01
 Coeff:      0.720D-01 0.149D-01-0.127D+00-0.114D+00 0.438D+00 0.719D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.47D-07 MaxDP=1.02D-04 DE=-1.19D-07 OVMax= 1.62D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.50D-07    CP:  9.57D-01  1.07D+00  5.89D-01  1.07D+00  1.18D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.70D+00  1.75D+00
                    CP:  1.26D+00  1.27D+00
 E= -2905.10392678121     Delta-E=       -0.000000047162 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10392678121     IErMin=13 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 4.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-04 0.555D-03 0.325D-03-0.257D-03-0.407D-02-0.300D-01
 Coeff-Com: -0.854D-02 0.525D-01 0.413D-01-0.956D-01-0.270D+00 0.121D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.548D-04 0.555D-03 0.325D-03-0.257D-03-0.407D-02-0.300D-01
 Coeff:     -0.854D-02 0.525D-01 0.413D-01-0.956D-01-0.270D+00 0.121D+00
 Coeff:      0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=8.15D-05 DE=-4.72D-08 OVMax= 1.48D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.68D-07    CP:  9.57D-01  1.07D+00  5.89D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.71D+00  1.77D+00
                    CP:  1.34D+00  1.48D+00  1.50D+00
 E= -2905.10392683539     Delta-E=       -0.000000054185 Rises=F Damp=F
 DIIS: error= 9.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10392683539     IErMin=14 ErrMin= 9.71D-06
 ErrMax= 9.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 2.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-04-0.199D-02 0.150D-02 0.199D-01 0.218D-01-0.442D-01
 Coeff-Com: -0.702D-01-0.947D-02 0.133D+00 0.100D+00-0.496D+00-0.771D+00
 Coeff-Com:  0.166D+00 0.195D+01
 Coeff:      0.751D-04-0.199D-02 0.150D-02 0.199D-01 0.218D-01-0.442D-01
 Coeff:     -0.702D-01-0.947D-02 0.133D+00 0.100D+00-0.496D+00-0.771D+00
 Coeff:      0.166D+00 0.195D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.35D-04 DE=-5.42D-08 OVMax= 3.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  9.57D-01  1.07D+00  5.89D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.72D+00  1.79D+00
                    CP:  1.44D+00  1.80D+00  2.89D+00  2.63D+00
 E= -2905.10392692022     Delta-E=       -0.000000084831 Rises=F Damp=F
 DIIS: error= 5.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10392692022     IErMin=15 ErrMin= 5.81D-06
 ErrMax= 5.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 1.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-04-0.972D-03 0.335D-03 0.572D-02 0.104D-01 0.496D-02
 Coeff-Com: -0.837D-02-0.377D-01 0.952D-03 0.100D+00 0.478D-01-0.418D+00
 Coeff-Com: -0.981D+00 0.837D+00 0.144D+01
 Coeff:      0.603D-04-0.972D-03 0.335D-03 0.572D-02 0.104D-01 0.496D-02
 Coeff:     -0.837D-02-0.377D-01 0.952D-03 0.100D+00 0.478D-01-0.418D+00
 Coeff:     -0.981D+00 0.837D+00 0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.46D-04 DE=-8.48D-08 OVMax= 3.85D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.79D-07    CP:  9.57D-01  1.07D+00  5.88D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.75D+00  1.81D+00
                    CP:  1.54D+00  2.06D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2905.10392696719     Delta-E=       -0.000000046973 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10392696719     IErMin=16 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 7.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04 0.451D-03-0.361D-03-0.527D-02-0.459D-02 0.117D-01
 Coeff-Com:  0.225D-01-0.192D-02-0.426D-01-0.134D-01 0.163D+00 0.143D+00
 Coeff-Com: -0.273D+00-0.398D+00 0.310D+00 0.109D+01
 Coeff:     -0.131D-04 0.451D-03-0.361D-03-0.527D-02-0.459D-02 0.117D-01
 Coeff:      0.225D-01-0.192D-02-0.426D-01-0.134D-01 0.163D+00 0.143D+00
 Coeff:     -0.273D+00-0.398D+00 0.310D+00 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.64D-07 MaxDP=7.18D-05 DE=-4.70D-08 OVMax= 1.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  9.57D-01  1.07D+00  5.88D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.77D+00  1.82D+00
                    CP:  1.57D+00  2.06D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.40D+00
 E= -2905.10392697257     Delta-E=       -0.000000005377 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10392697257     IErMin=17 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.342D-03-0.192D-03-0.315D-02-0.325D-02 0.263D-02
 Coeff-Com:  0.121D-01 0.444D-02-0.171D-01-0.219D-01 0.594D-01 0.133D+00
 Coeff-Com:  0.663D-01-0.300D+00-0.148D+00 0.383D+00 0.832D+00
 Coeff:     -0.152D-04 0.342D-03-0.192D-03-0.315D-02-0.325D-02 0.263D-02
 Coeff:      0.121D-01 0.444D-02-0.171D-01-0.219D-01 0.594D-01 0.133D+00
 Coeff:      0.663D-01-0.300D+00-0.148D+00 0.383D+00 0.832D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.71D-05 DE=-5.38D-09 OVMax= 2.88D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.18D-08    CP:  9.57D-01  1.07D+00  5.88D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.77D+00  1.83D+00
                    CP:  1.57D+00  2.05D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.49D+00  1.29D+00
 E= -2905.10392697304     Delta-E=       -0.000000000465 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10392697304     IErMin=18 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-11 BMatP= 3.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05-0.560D-04 0.622D-04 0.638D-03 0.931D-03-0.302D-02
 Coeff-Com: -0.154D-02-0.415D-03 0.658D-02 0.897D-03-0.248D-01-0.145D-01
 Coeff-Com:  0.655D-01 0.593D-01-0.907D-01-0.236D+00 0.600D-01 0.118D+01
 Coeff:      0.122D-05-0.560D-04 0.622D-04 0.638D-03 0.931D-03-0.302D-02
 Coeff:     -0.154D-02-0.415D-03 0.658D-02 0.897D-03-0.248D-01-0.145D-01
 Coeff:      0.655D-01 0.593D-01-0.907D-01-0.236D+00 0.600D-01 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.40D-08 MaxDP=1.14D-05 DE=-4.65D-10 OVMax= 8.18D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  9.57D-01  1.07D+00  5.88D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.77D+00  1.83D+00
                    CP:  1.57D+00  2.04D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.52D+00  1.52D+00  1.61D+00
 E= -2905.10392697311     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10392697311     IErMin=19 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 7.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.291D-04 0.226D-04 0.293D-03 0.296D-03-0.441D-03
 Coeff-Com: -0.110D-02-0.766D-04 0.162D-02 0.182D-02-0.741D-02-0.158D-01
 Coeff-Com: -0.523D-02 0.366D-01 0.124D-01-0.494D-01-0.820D-01 0.788D-01
 Coeff-Com:  0.103D+01
 Coeff:      0.112D-05-0.291D-04 0.226D-04 0.293D-03 0.296D-03-0.441D-03
 Coeff:     -0.110D-02-0.766D-04 0.162D-02 0.182D-02-0.741D-02-0.158D-01
 Coeff:     -0.523D-02 0.366D-01 0.124D-01-0.494D-01-0.820D-01 0.788D-01
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=3.19D-06 DE=-7.37D-11 OVMax= 1.75D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  9.57D-01  1.07D+00  5.89D-01  1.07D+00  1.17D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.77D+00  1.83D+00
                    CP:  1.57D+00  2.03D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.53D+00  1.57D+00  1.76D+00  1.04D+00
 E= -2905.10392697304     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10392697311     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-06-0.945D-07-0.404D-05-0.673D-05-0.737D-04 0.385D-03
 Coeff-Com: -0.145D-03 0.591D-04-0.529D-03 0.350D-03 0.183D-02-0.172D-02
 Coeff-Com: -0.107D-01-0.684D-03 0.156D-01 0.272D-01-0.206D-01-0.153D+00
 Coeff-Com:  0.118D+00 0.102D+01
 Coeff:      0.169D-06-0.945D-07-0.404D-05-0.673D-05-0.737D-04 0.385D-03
 Coeff:     -0.145D-03 0.591D-04-0.529D-03 0.350D-03 0.183D-02-0.172D-02
 Coeff:     -0.107D-01-0.684D-03 0.156D-01 0.272D-01-0.206D-01-0.153D+00
 Coeff:      0.118D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.96D-09 MaxDP=1.16D-06 DE= 6.73D-11 OVMax= 1.30D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10392697342     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10392697342     IErMin=20 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 5.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04-0.165D-04-0.170D-03-0.130D-03 0.354D-03 0.773D-03
 Coeff-Com: -0.360D-03-0.104D-02-0.715D-03 0.587D-02 0.104D-01 0.232D-02
 Coeff-Com: -0.250D-01-0.793D-02 0.341D-01 0.556D-01-0.490D-01-0.844D+00
 Coeff-Com: -0.130D+00 0.195D+01
 Coeff:      0.121D-04-0.165D-04-0.170D-03-0.130D-03 0.354D-03 0.773D-03
 Coeff:     -0.360D-03-0.104D-02-0.715D-03 0.587D-02 0.104D-01 0.232D-02
 Coeff:     -0.250D-01-0.793D-02 0.341D-01 0.556D-01-0.490D-01-0.844D+00
 Coeff:     -0.130D+00 0.195D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=5.92D-06 DE=-3.82D-10 OVMax= 2.98D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00
 E= -2905.10392697327     Delta-E=        0.000000000156 Rises=F Damp=F
 DIIS: error= 6.78D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10392697342     IErMin=20 ErrMin= 6.78D-08
 ErrMax= 6.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 3.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-06-0.215D-04 0.561D-04-0.201D-03 0.305D-03-0.217D-03
 Coeff-Com:  0.791D-04-0.129D-03 0.186D-03 0.214D-02 0.542D-02-0.156D-02
 Coeff-Com: -0.968D-02-0.143D-01 0.126D-01 0.898D-01-0.142D+00-0.780D+00
 Coeff-Com:  0.159D+00 0.168D+01
 Coeff:      0.774D-06-0.215D-04 0.561D-04-0.201D-03 0.305D-03-0.217D-03
 Coeff:      0.791D-04-0.129D-03 0.186D-03 0.214D-02 0.542D-02-0.156D-02
 Coeff:     -0.968D-02-0.143D-01 0.126D-01 0.898D-01-0.142D+00-0.780D+00
 Coeff:      0.159D+00 0.168D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=2.05D-06 DE= 1.56D-10 OVMax= 3.42D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.50D+00
 E= -2905.10392697339     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10392697342     IErMin=20 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.891D-05-0.379D-05-0.258D-04 0.963D-05 0.125D-03-0.372D-04
 Coeff-Com:  0.180D-04-0.114D-02-0.258D-02-0.111D-02 0.754D-02 0.173D-02
 Coeff-Com: -0.128D-01-0.182D-01 0.386D-01 0.343D+00-0.173D+00-0.920D+00
 Coeff-Com:  0.540D+00 0.120D+01
 Coeff:     -0.891D-05-0.379D-05-0.258D-04 0.963D-05 0.125D-03-0.372D-04
 Coeff:      0.180D-04-0.114D-02-0.258D-02-0.111D-02 0.754D-02 0.173D-02
 Coeff:     -0.128D-01-0.182D-01 0.386D-01 0.343D+00-0.173D+00-0.920D+00
 Coeff:      0.540D+00 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.46D-06 DE=-1.19D-10 OVMax= 2.28D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.00D-09    CP:  1.00D+00  1.52D+00  2.01D+00
 E= -2905.10392697334     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10392697342     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 7.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.718D-04-0.575D-04 0.318D-04-0.565D-04 0.149D-03
 Coeff-Com: -0.273D-03-0.171D-02-0.277D-02 0.337D-02 0.418D-02 0.241D-03
 Coeff-Com: -0.972D-02-0.142D-01 0.130D+00 0.189D+00-0.267D+00-0.385D+00
 Coeff-Com:  0.250D+00 0.110D+01
 Coeff:     -0.142D-04 0.718D-04-0.575D-04 0.318D-04-0.565D-04 0.149D-03
 Coeff:     -0.273D-03-0.171D-02-0.277D-02 0.337D-02 0.418D-02 0.241D-03
 Coeff:     -0.972D-02-0.142D-01 0.130D+00 0.189D+00-0.267D+00-0.385D+00
 Coeff:      0.250D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.77D-09 MaxDP=1.26D-06 DE= 4.91D-11 OVMax= 8.98D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.07D-09    CP:  1.00D+00  1.54D+00  2.34D+00  1.40D+00
 E= -2905.10392697333     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 5.16D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10392697342     IErMin=20 ErrMin= 5.16D-09
 ErrMax= 5.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04-0.838D-05-0.710D-04-0.402D-04 0.544D-04 0.484D-03
 Coeff-Com:  0.579D-03-0.500D-03-0.202D-02 0.595D-03 0.504D-02 0.284D-02
 Coeff-Com: -0.212D-01-0.722D-01 0.120D+00 0.208D+00-0.283D+00-0.289D+00
 Coeff-Com:  0.289D+00 0.104D+01
 Coeff:      0.590D-04-0.838D-05-0.710D-04-0.402D-04 0.544D-04 0.484D-03
 Coeff:      0.579D-03-0.500D-03-0.202D-02 0.595D-03 0.504D-02 0.284D-02
 Coeff:     -0.212D-01-0.722D-01 0.120D+00 0.208D+00-0.283D+00-0.289D+00
 Coeff:      0.289D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.61D-09 MaxDP=9.47D-07 DE= 1.09D-11 OVMax= 3.37D-07

 Error on total polarization charges =  0.01656
 SCF Done:  E(UBHandHLYP) =  -2905.10392697     A.U. after   25 cycles
            NFock= 25  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900696140921D+03 PE=-1.119303684660D+04 EE= 3.227926657424D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 07:39:12 2021, MaxMem=  4294967296 cpu:     11851.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13037147D+03


 **** Warning!!: The largest beta MO coefficient is  0.12949660D+03

 Leave Link  801 at Tue Aug  3 07:39:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 07:39:17 2021, MaxMem=  4294967296 cpu:        74.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 07:39:17 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 07:53:58 2021, MaxMem=  4294967296 cpu:     13842.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.53D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.70D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.18D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-03 5.13D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-05 5.49D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-07 4.79D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-09 4.28D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-11 3.64D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.34D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.43D-15 7.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   864 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.92 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 09:19:38 2021, MaxMem=  4294967296 cpu:     82071.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Aug  3 09:20:02 2021, MaxMem=  4294967296 cpu:       363.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 09:20:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 09:29:57 2021, MaxMem=  4294967296 cpu:      9475.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.84992026D-01-4.57098839D+00 3.94334715D-01
 Polarizability= 2.40562406D+02-6.07586038D+00 2.10276674D+02
                 7.12433914D+00-9.90273811D-01 1.99929821D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000144797    0.000116234   -0.000170962
      2        6           0.000039756   -0.000012591    0.000056630
      3        6          -0.000028195   -0.000086325    0.000115858
      4        1           0.000092378   -0.000132185    0.000067092
      5        1          -0.000026090    0.000002995   -0.000036337
      6        1          -0.000007472   -0.000000957    0.000019969
      7        6           0.000069046   -0.000024828   -0.000039150
      8        1          -0.000001853    0.000049102    0.000005231
      9        1           0.000011121   -0.000005674    0.000015828
     10        1          -0.000003305    0.000016686   -0.000000013
     11        6          -0.000633164    0.000001283   -0.000489559
     12        8           0.001438593   -0.000508282   -0.000001373
     13        7           0.000104969    0.000226574   -0.000102767
     14        1           0.000213041   -0.000198958    0.000024702
     15        1           0.000067766   -0.000004833    0.000159734
     16       29          -0.000061529   -0.000374739    0.000981680
     17        1          -0.000000728   -0.000107202   -0.000019142
     18        1           0.000099964   -0.000022365    0.000012416
     19        1           0.000000819    0.000005697    0.000013850
     20        6          -0.000045304   -0.000009865    0.000034831
     21        6          -0.000190834   -0.000155565    0.000127424
     22        1          -0.000038604    0.000019125    0.000179594
     23        6           0.000410203    0.000324853   -0.000496508
     24        1          -0.000166372    0.000148104   -0.000443933
     25        8          -0.000046859   -0.000033325   -0.000267811
     26        6          -0.000009236    0.000157453    0.000118705
     27        1           0.000027873   -0.000001138    0.000027695
     28        7          -0.000341972    0.000547469    0.000214083
     29        6           0.000056791    0.000074435   -0.000364853
     30        8           0.000632169   -0.000315675    0.000262445
     31        1          -0.000061297   -0.000032468    0.000089137
     32        1          -0.000054072    0.000057490   -0.000042007
     33       17           0.000083353   -0.000196733   -0.000302971
     34        1          -0.000033587    0.000045718   -0.000058497
     35        1          -0.000059056   -0.000017123   -0.000047968
     36        8          -0.000563217    0.000027880    0.000251564
     37        1          -0.000006354    0.000054117   -0.000057689
     38        1          -0.000348733    0.000196331    0.000263224
     39        1          -0.000009077   -0.000182226   -0.000012327
     40        1          -0.000466138    0.000351510   -0.000087823
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001438593 RMS     0.000254304
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 09:29:58 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001330996 RMS     0.000246870
 Search for a local minimum.
 Step number   7 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24687D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00058   0.00156   0.00188   0.00204   0.00223
     Eigenvalues ---    0.00272   0.00284   0.00329   0.00381   0.00440
     Eigenvalues ---    0.00773   0.01252   0.01543   0.01890   0.01932
     Eigenvalues ---    0.01958   0.02274   0.02908   0.03130   0.03626
     Eigenvalues ---    0.03736   0.03769   0.03886   0.04094   0.04324
     Eigenvalues ---    0.04519   0.04590   0.04640   0.04709   0.04745
     Eigenvalues ---    0.04751   0.04807   0.04826   0.04853   0.04879
     Eigenvalues ---    0.04930   0.05005   0.05034   0.05042   0.05115
     Eigenvalues ---    0.05362   0.05651   0.05940   0.05995   0.06146
     Eigenvalues ---    0.06296   0.07335   0.08609   0.09373   0.10070
     Eigenvalues ---    0.11148   0.12630   0.12636   0.12960   0.13075
     Eigenvalues ---    0.13412   0.13527   0.13611   0.13907   0.14460
     Eigenvalues ---    0.15214   0.15241   0.15594   0.15653   0.16064
     Eigenvalues ---    0.16134   0.16923   0.17296   0.19180   0.19320
     Eigenvalues ---    0.19701   0.19820   0.20841   0.21062   0.24689
     Eigenvalues ---    0.25563   0.26525   0.27233   0.27417   0.30300
     Eigenvalues ---    0.30508   0.31392   0.31630   0.32165   0.34017
     Eigenvalues ---    0.34266   0.34840   0.34944   0.34996   0.35000
     Eigenvalues ---    0.35168   0.35261   0.35314   0.35403   0.35510
     Eigenvalues ---    0.35693   0.35740   0.36026   0.36162   0.36229
     Eigenvalues ---    0.36340   0.36625   0.38655   0.47016   0.47169
     Eigenvalues ---    0.47406   0.47512   0.48570   0.50208   0.54973
     Eigenvalues ---    0.55047   0.72567   0.81073   0.89687
 RFO step:  Lambda=-2.30301083D-04 EMin= 5.78971855D-04
 Quintic linear search produced a step of -0.30512.
 Iteration  1 RMS(Cart)=  0.05672844 RMS(Int)=  0.00055605
 Iteration  2 RMS(Cart)=  0.00131906 RMS(Int)=  0.00013948
 Iteration  3 RMS(Cart)=  0.00000058 RMS(Int)=  0.00013948
 ITry= 1 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91471  -0.00002  -0.00051   0.00138   0.00087   2.91557
    R2        2.86380  -0.00029   0.00016  -0.00088  -0.00072   2.86308
    R3        2.78844  -0.00044  -0.00061  -0.00016  -0.00076   2.78767
    R4        2.05362   0.00002   0.00016  -0.00051  -0.00034   2.05327
    R5        2.88249   0.00026  -0.00036   0.00074   0.00038   2.88287
    R6        2.88217  -0.00006   0.00012  -0.00055  -0.00043   2.88174
    R7        2.05616   0.00005   0.00004   0.00005   0.00009   2.05625
    R8        2.05364   0.00013  -0.00027   0.00089   0.00062   2.05425
    R9        2.04996   0.00003   0.00003  -0.00006  -0.00003   2.04993
   R10        2.05231   0.00002  -0.00007   0.00035   0.00028   2.05259
   R11        2.05244   0.00004   0.00002  -0.00004  -0.00002   2.05242
   R12        2.04660   0.00001  -0.00002   0.00017   0.00015   2.04675
   R13        2.05118  -0.00001   0.00000   0.00000   0.00001   2.05118
   R14        2.27833   0.00133   0.00068   0.00088   0.00156   2.27989
   R15        2.47137   0.00058   0.00003   0.00068   0.00071   2.47208
   R16        1.90758   0.00021   0.00028  -0.00022   0.00006   1.90764
   R17        1.90638  -0.00016  -0.00004  -0.00047  -0.00051   1.90587
   R18        3.86132  -0.00012   0.00049   0.00262   0.00311   3.86443
   R19        3.94487  -0.00132  -0.00536  -0.01590  -0.02107   3.92380
   R20        3.82185   0.00032   0.00240   0.00114   0.00366   3.82552
   R21        4.31085  -0.00009  -0.00236  -0.00424  -0.00660   4.30426
   R22        2.05588   0.00010   0.00010   0.00012   0.00022   2.05610
   R23        2.05154   0.00003   0.00000   0.00008   0.00008   2.05162
   R24        2.04803   0.00001   0.00010  -0.00005   0.00006   2.04809
   R25        2.87972   0.00012   0.00000   0.00068   0.00068   2.88040
   R26        2.05033   0.00000  -0.00003   0.00006   0.00003   2.05036
   R27        2.87964   0.00096   0.00050   0.00229   0.00279   2.88242
   R28        2.92219   0.00036  -0.00002   0.00040   0.00038   2.92257
   R29        2.05446   0.00007   0.00001   0.00020   0.00021   2.05467
   R30        2.05068   0.00036   0.00034   0.00057   0.00091   2.05159
   R31        2.04963  -0.00003  -0.00002  -0.00007  -0.00009   2.04954
   R32        2.45123  -0.00020  -0.00032  -0.00028  -0.00060   2.45063
   R33        1.81702   0.00000   0.00003  -0.00007  -0.00004   1.81698
   R34        2.79242  -0.00026  -0.00086   0.00023  -0.00070   2.79172
   R35        2.84865  -0.00046  -0.00087   0.00007  -0.00105   2.84760
   R36        2.04895   0.00004   0.00008   0.00022   0.00030   2.04925
   R37        1.90602   0.00009  -0.00003   0.00024   0.00021   1.90623
   R38        1.90588  -0.00005   0.00029  -0.00017   0.00012   1.90600
   R39        2.29850  -0.00049  -0.00016  -0.00021  -0.00052   2.29798
   R40        1.81487  -0.00005   0.00000  -0.00005  -0.00005   1.81482
    A1        2.03187   0.00010   0.00236  -0.00827  -0.00592   2.02595
    A2        1.96086   0.00061   0.00161  -0.00279  -0.00120   1.95966
    A3        1.89639  -0.00021  -0.00041   0.00082   0.00041   1.89681
    A4        1.88064  -0.00083  -0.00236   0.00225  -0.00012   1.88052
    A5        1.82217   0.00034  -0.00030   0.00514   0.00484   1.82701
    A6        1.85973  -0.00003  -0.00134   0.00450   0.00316   1.86290
    A7        1.97094   0.00013   0.00061  -0.00182  -0.00121   1.96974
    A8        1.97276  -0.00012  -0.00028   0.00011  -0.00017   1.97259
    A9        1.81369  -0.00002  -0.00007   0.00017   0.00010   1.81380
   A10        1.94811  -0.00002   0.00022  -0.00077  -0.00055   1.94757
   A11        1.88352   0.00001  -0.00047   0.00221   0.00174   1.88526
   A12        1.86418   0.00001  -0.00010   0.00046   0.00036   1.86454
   A13        1.96726   0.00018  -0.00098   0.00275   0.00177   1.96903
   A14        1.91556  -0.00008  -0.00006   0.00019   0.00013   1.91569
   A15        1.94324  -0.00002   0.00051  -0.00163  -0.00112   1.94212
   A16        1.86725  -0.00003  -0.00022   0.00105   0.00083   1.86808
   A17        1.88767  -0.00007   0.00059  -0.00196  -0.00137   1.88630
   A18        1.87926   0.00003   0.00018  -0.00045  -0.00027   1.87899
   A19        1.94134   0.00001   0.00016  -0.00031  -0.00015   1.94119
   A20        1.95316  -0.00003   0.00002  -0.00043  -0.00041   1.95275
   A21        1.90742   0.00002  -0.00001   0.00048   0.00047   1.90788
   A22        1.89154   0.00000  -0.00007   0.00003  -0.00004   1.89151
   A23        1.88172  -0.00001  -0.00008   0.00034   0.00026   1.88198
   A24        1.88651   0.00000  -0.00003  -0.00008  -0.00011   1.88640
   A25        2.14660  -0.00065  -0.00157   0.00241   0.00084   2.14744
   A26        1.99346   0.00009   0.00144  -0.00320  -0.00176   1.99170
   A27        2.14205   0.00057   0.00011   0.00099   0.00110   2.14315
   A28        1.91150   0.00003   0.00115  -0.00117   0.00001   1.91151
   A29        1.89680   0.00026   0.00018   0.00093   0.00110   1.89790
   A30        1.96745  -0.00035  -0.00199   0.00732   0.00533   1.97277
   A31        1.84983   0.00000   0.00061  -0.00021   0.00040   1.85023
   A32        1.94397   0.00015  -0.00063  -0.00136  -0.00199   1.94198
   A33        1.88984  -0.00006   0.00085  -0.00599  -0.00515   1.88469
   A34        1.70120  -0.00066  -0.00358  -0.01382  -0.01691   1.68429
   A35        1.62015   0.00042  -0.00061  -0.00525  -0.00507   1.61508
   A36        1.38813   0.00006  -0.00103   0.00368   0.00245   1.39057
   A37        2.73384  -0.00004   0.01866   0.00961   0.02824   2.76208
   A38        1.63269  -0.00006  -0.00331   0.00726   0.00262   1.63531
   A39        1.89072  -0.00005  -0.00017   0.00014  -0.00002   1.89069
   A40        1.94536   0.00012   0.00004   0.00024   0.00028   1.94564
   A41        1.88428  -0.00008   0.00003  -0.00050  -0.00048   1.88380
   A42        1.95480  -0.00002  -0.00008   0.00006  -0.00002   1.95478
   A43        1.88368  -0.00002  -0.00008  -0.00010  -0.00018   1.88350
   A44        1.90273   0.00003   0.00026   0.00012   0.00039   1.90312
   A45        1.86793   0.00006   0.00036  -0.00026   0.00010   1.86803
   A46        1.89209   0.00003   0.00006   0.00169   0.00175   1.89384
   A47        1.80848   0.00000   0.00059   0.00191   0.00250   1.81097
   A48        1.94630  -0.00019   0.00019  -0.00181  -0.00162   1.94468
   A49        1.96793  -0.00019  -0.00093  -0.00032  -0.00125   1.96668
   A50        1.97130   0.00032  -0.00017  -0.00077  -0.00095   1.97035
   A51        1.94743  -0.00034  -0.00030  -0.00191  -0.00220   1.94523
   A52        1.96741   0.00049  -0.00001   0.00285   0.00284   1.97024
   A53        1.91080   0.00007   0.00004   0.00007   0.00011   1.91091
   A54        1.88649  -0.00007   0.00057  -0.00008   0.00049   1.88698
   A55        1.87546   0.00008  -0.00001   0.00001   0.00000   1.87546
   A56        1.87253  -0.00025  -0.00029  -0.00103  -0.00133   1.87121
   A57        1.93235   0.00000   0.00019  -0.00021  -0.00002   1.93234
   A58        1.95315  -0.00002  -0.00159   0.00059  -0.00096   1.95220
   A59        1.98293  -0.00021  -0.00176  -0.00122  -0.00294   1.97999
   A60        1.88022   0.00030   0.00158   0.00463   0.00621   1.88642
   A61        1.86660   0.00019  -0.00133   0.00155   0.00020   1.86680
   A62        1.91380  -0.00017   0.00191  -0.00257  -0.00067   1.91313
   A63        1.86476  -0.00012   0.00141  -0.00335  -0.00195   1.86281
   A64        1.97190   0.00005   0.00014   0.00275   0.00341   1.97531
   A65        1.92060   0.00009   0.00987  -0.00454   0.00515   1.92575
   A66        1.89890  -0.00039  -0.01170  -0.00079  -0.01262   1.88628
   A67        1.91911  -0.00014  -0.00105  -0.00103  -0.00212   1.91699
   A68        1.90430   0.00040   0.00170   0.00284   0.00447   1.90877
   A69        1.84446   0.00001   0.00077   0.00071   0.00146   1.84592
   A70        2.01077  -0.00001   0.00041  -0.00043  -0.00001   2.01076
   A71        2.13540   0.00010   0.00049  -0.00027   0.00023   2.13562
   A72        2.13701  -0.00009  -0.00089   0.00069  -0.00022   2.13678
   A73        2.04097  -0.00019  -0.00093  -0.00356  -0.00405   2.03692
   A74        1.91786  -0.00001  -0.00024   0.00055   0.00030   1.91816
   A75        3.08932  -0.00061  -0.00460  -0.01014  -0.01447   3.07486
   A76        3.31268  -0.00059  -0.01784  -0.01882  -0.03671   3.27597
    D1       -0.88878   0.00034  -0.00511   0.01768   0.01257  -0.87621
    D2        1.34374   0.00033  -0.00451   0.01513   0.01062   1.35436
    D3       -2.92517   0.00027  -0.00480   0.01583   0.01103  -2.91414
    D4        1.29139  -0.00020  -0.00497   0.01133   0.00636   1.29775
    D5       -2.75927  -0.00021  -0.00437   0.00878   0.00441  -2.75486
    D6       -0.74500  -0.00027  -0.00466   0.00948   0.00482  -0.74018
    D7       -2.93854   0.00000  -0.00592   0.01574   0.00982  -2.92872
    D8       -0.70602  -0.00002  -0.00533   0.01320   0.00787  -0.69815
    D9        1.30826  -0.00007  -0.00562   0.01389   0.00828   1.31653
   D10        2.43940  -0.00023   0.01384  -0.05586  -0.04202   2.39738
   D11       -0.75081  -0.00002   0.01362  -0.05142  -0.03779  -0.78860
   D12        0.21901  -0.00042   0.01186  -0.04757  -0.03571   0.18330
   D13       -2.97120  -0.00021   0.01165  -0.04312  -0.03148  -3.00268
   D14       -1.75361  -0.00019   0.01447  -0.05593  -0.04147  -1.79508
   D15        1.33936   0.00001   0.01426  -0.05149  -0.03723   1.30213
   D16       -0.66921  -0.00014  -0.02431   0.05333   0.02903  -0.64018
   D17        1.34423   0.00002  -0.02286   0.05297   0.03012   1.37435
   D18       -2.84391  -0.00010  -0.02293   0.05071   0.02777  -2.81614
   D19        1.59183  -0.00021  -0.02188   0.04212   0.02025   1.61207
   D20       -2.67792  -0.00005  -0.02042   0.04175   0.02134  -2.65658
   D21       -0.58287  -0.00018  -0.02050   0.03949   0.01899  -0.56388
   D22       -2.74410  -0.00021  -0.02387   0.05106   0.02720  -2.71691
   D23       -0.73066  -0.00005  -0.02241   0.05070   0.02829  -0.70238
   D24        1.36438  -0.00018  -0.02249   0.04844   0.02594   1.39032
   D25       -0.93999  -0.00003  -0.00518   0.02148   0.01629  -0.92369
   D26       -3.01923  -0.00005  -0.00424   0.01825   0.01401  -3.00523
   D27        1.18495  -0.00001  -0.00475   0.01971   0.01496   1.19990
   D28        3.09785   0.00004  -0.00551   0.02352   0.01801   3.11586
   D29        1.01861   0.00002  -0.00457   0.02029   0.01572   1.03433
   D30       -1.06040   0.00006  -0.00507   0.02175   0.01667  -1.04373
   D31        1.05460   0.00003  -0.00522   0.02205   0.01682   1.07142
   D32       -1.02465   0.00001  -0.00428   0.01882   0.01453  -1.01011
   D33       -3.10365   0.00005  -0.00479   0.02028   0.01548  -3.08817
   D34        0.90336  -0.00006  -0.00225   0.00527   0.00302   0.90638
   D35       -1.21522  -0.00005  -0.00229   0.00575   0.00346  -1.21175
   D36        2.97901  -0.00005  -0.00226   0.00581   0.00355   2.98256
   D37       -3.13545   0.00000  -0.00145   0.00221   0.00075  -3.13469
   D38        1.02916   0.00001  -0.00149   0.00269   0.00119   1.03036
   D39       -1.05980   0.00001  -0.00146   0.00274   0.00128  -1.05852
   D40       -1.08053   0.00001  -0.00196   0.00473   0.00277  -1.07775
   D41        3.08408   0.00003  -0.00200   0.00521   0.00321   3.08730
   D42        0.99512   0.00002  -0.00197   0.00527   0.00330   0.99842
   D43       -3.08590  -0.00003   0.00102  -0.00350  -0.00248  -3.08838
   D44        0.00722   0.00014   0.00075   0.00098   0.00173   0.00895
   D45        2.25734  -0.00017  -0.00888  -0.03995  -0.04911   2.20823
   D46       -1.25105  -0.00033   0.01004  -0.03844  -0.02805  -1.27910
   D47        0.10053  -0.00007  -0.00844  -0.04285  -0.05159   0.04894
   D48        2.87533  -0.00022   0.01048  -0.04134  -0.03053   2.84480
   D49       -1.92679  -0.00011  -0.00933  -0.03826  -0.04790  -1.97470
   D50        0.84800  -0.00026   0.00959  -0.03674  -0.02684   0.82116
   D51        2.24205  -0.00011   0.00939  -0.04761  -0.03835   2.20370
   D52        0.14358  -0.00011   0.00519  -0.05423  -0.04903   0.09455
   D53       -1.91490   0.00010   0.00918  -0.04484  -0.03566  -1.95056
   D54       -3.10307  -0.00057  -0.03664   0.00118  -0.03556  -3.13863
   D55        1.02772  -0.00048  -0.04295   0.00395  -0.03913   0.98859
   D56       -0.98544  -0.00031  -0.04242   0.00604  -0.03654  -1.02198
   D57       -0.13256   0.00002  -0.01879   0.02000   0.00114  -0.13142
   D58       -2.28495   0.00010  -0.02511   0.02277  -0.00243  -2.28738
   D59        1.98507   0.00027  -0.02457   0.02486   0.00016   1.98523
   D60        1.16585   0.00004  -0.05078   0.04026  -0.01020   1.15565
   D61       -0.98654   0.00013  -0.05709   0.04303  -0.01377  -1.00031
   D62       -2.99970   0.00029  -0.05656   0.04512  -0.01118  -3.01088
   D63        0.02878   0.00005   0.01556  -0.00914   0.00649   0.03527
   D64       -2.72014   0.00009  -0.00608  -0.01582  -0.02178  -2.74192
   D65       -1.08623   0.00002  -0.00073   0.00237   0.00165  -1.08458
   D66        3.13039   0.00006  -0.00113   0.00150   0.00037   3.13076
   D67        0.89112  -0.00005  -0.00028   0.00435   0.00406   0.89518
   D68        3.07543   0.00001  -0.00048   0.00197   0.00149   3.07692
   D69        1.00886   0.00005  -0.00089   0.00110   0.00022   1.00908
   D70       -1.23041  -0.00006  -0.00004   0.00395   0.00391  -1.22650
   D71        0.99205   0.00002  -0.00050   0.00198   0.00148   0.99353
   D72       -1.07452   0.00006  -0.00090   0.00110   0.00020  -1.07432
   D73        2.96940  -0.00005  -0.00006   0.00395   0.00389   2.97329
   D74       -3.12236   0.00007  -0.00277  -0.01031  -0.01308  -3.13544
   D75        1.03423   0.00005  -0.00328  -0.01087  -0.01415   1.02008
   D76       -1.04854   0.00000  -0.00294  -0.01144  -0.01437  -1.06291
   D77       -1.07031   0.00004  -0.00217  -0.01064  -0.01281  -1.08313
   D78        3.08628   0.00003  -0.00269  -0.01119  -0.01388   3.07239
   D79        1.00351  -0.00003  -0.00235  -0.01176  -0.01411   0.98940
   D80        1.16715  -0.00012  -0.00343  -0.01325  -0.01667   1.15048
   D81       -0.95944  -0.00014  -0.00394  -0.01380  -0.01775  -0.97719
   D82       -3.04221  -0.00019  -0.00360  -0.01437  -0.01797  -3.06018
   D83       -0.89980   0.00004  -0.00443   0.02232   0.01789  -0.88191
   D84       -3.01595  -0.00005  -0.00023   0.02073   0.02050  -2.99544
   D85        1.20517   0.00002  -0.00199   0.02254   0.02055   1.22572
   D86       -2.91319   0.00006  -0.00476   0.02167   0.01691  -2.89628
   D87        1.25385  -0.00002  -0.00056   0.02008   0.01952   1.27337
   D88       -0.80822   0.00005  -0.00232   0.02189   0.01957  -0.78865
   D89        1.14384   0.00022  -0.00409   0.02509   0.02101   1.16485
   D90       -0.97230   0.00013   0.00011   0.02351   0.02362  -0.94868
   D91       -3.03437   0.00020  -0.00165   0.02532   0.02367  -3.01070
   D92        3.13135   0.00015  -0.00115   0.00736   0.00621   3.13756
   D93       -0.01604   0.00005  -0.00016   0.00535   0.00519  -0.01086
   D94       -1.98838   0.00012   0.02302  -0.02552  -0.00248  -1.99086
   D95        0.16484   0.00016   0.03524  -0.03022   0.00507   0.16991
   D96        2.18023   0.00031   0.03655  -0.02833   0.00817   2.18840
   D97        0.19368  -0.00002   0.01887  -0.02558  -0.00668   0.18700
   D98        2.34689   0.00002   0.03109  -0.03029   0.00088   2.34777
   D99       -1.92090   0.00017   0.03239  -0.02840   0.00398  -1.91692
   D100       2.20948  -0.00014   0.02079  -0.02999  -0.00920   2.20028
   D101      -1.92049  -0.00010   0.03301  -0.03470  -0.00165  -1.92214
   D102       0.09491   0.00005   0.03431  -0.03281   0.00146   0.09636
   D103      -1.17463  -0.00003  -0.00987   0.01979   0.00991  -1.16472
   D104       1.97277   0.00007  -0.01087   0.02181   0.01093   1.98370
   D105       2.94467  -0.00001  -0.00575   0.01871   0.01293   2.95760
   D106      -0.19111   0.00009  -0.00674   0.02074   0.01395  -0.17716
   D107       0.89633   0.00015  -0.00800   0.02259   0.01458   0.91091
   D108      -2.23946   0.00025  -0.00900   0.02461   0.01560  -2.22385
   D109      -3.04771   0.00001  -0.01030  -0.00211  -0.01246  -3.06017
   D110       0.08767  -0.00010  -0.00923  -0.00427  -0.01356   0.07411
         Item               Value     Threshold  Converged?
 Maximum Force            0.001331     0.000450     NO 
 RMS     Force            0.000247     0.000300     YES
 Maximum Displacement     0.204643     0.001800     NO 
 RMS     Displacement     0.057168     0.001200     NO 
 Predicted change in Energy=-8.081375D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 09:29:58 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.723192   -0.082324   -0.376835
      2          6           0       -3.870006   -1.067570   -0.684251
      3          6           0       -3.685384   -2.421855   -0.006663
      4          1           0       -2.716742   -2.869009   -0.215210
      5          1           0       -4.439097   -3.115961   -0.362856
      6          1           0       -3.794493   -2.341485    1.071036
      7          6           0       -5.250035   -0.482907   -0.402876
      8          1           0       -5.377577    0.477607   -0.893532
      9          1           0       -5.423595   -0.350134    0.657944
     10          1           0       -6.010150   -1.155853   -0.786991
     11          6           0       -2.363341    0.085580    1.085275
     12          8           0       -1.224686    0.136034    1.480850
     13          7           0       -1.486860   -0.417261   -1.108571
     14          1           0       -1.388309   -1.420449   -1.162911
     15          1           0       -1.575863   -0.094555   -2.059936
     16         29           0        0.180308    0.449188   -0.301284
     17          1           0        3.492296   -2.381670   -0.906179
     18          1           0        5.094502   -2.190678    0.974397
     19          1           0        5.480616   -0.547771    0.479303
     20          6           0        5.116618   -1.507373    0.131022
     21          6           0        3.748247   -1.393081   -0.530653
     22          1           0        4.035344    0.584678   -1.383843
     23          6           0        3.777152   -0.421205   -1.705898
     24          1           0        2.831756   -0.373242   -2.237474
     25          8           0        3.675584    0.636588    1.728320
     26          6           0        2.620894   -1.080553    0.480898
     27          1           0        5.828391   -1.891946   -0.591966
     28          7           0        1.281741   -1.299797   -0.103104
     29          6           0        2.650567    0.336402    0.992821
     30          8           0        1.772741    1.139317    0.740820
     31          1           0        3.631177    1.553028    2.015828
     32          1           0        4.530535   -0.737974   -2.418895
     33         17           0       -0.392076    2.512373   -1.078216
     34          1           0       -3.804833   -1.217778   -1.759983
     35          1           0       -3.020582    0.910534   -0.702986
     36          8           0       -3.395314    0.223921    1.877234
     37          1           0       -3.098286    0.372922    2.778273
     38          1           0        2.752695   -1.726404    1.341978
     39          1           0        1.368958   -1.762183   -0.995366
     40          1           0        0.760495   -1.933074    0.483889
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542854   0.000000
     3  C    2.556609   1.525549   0.000000
     4  H    2.791376   2.189795   1.087063   0.000000
     5  H    3.485324   2.150132   1.084777   1.746222   0.000000
     6  H    2.889261   2.170160   1.086186   1.759051   1.752534
     7  C    2.558531   1.524953   2.522823   3.485150   2.755394
     8  H    2.761568   2.168903   3.472310   4.328972   3.751812
     9  H    2.904250   2.174820   2.784799   3.799234   3.108226
    10  H    3.482067   2.144427   2.759748   3.756112   2.547572
    11  C    1.515075   2.594420   3.037657   3.247422   4.081142
    12  O    2.396704   3.624092   3.848445   3.759406   4.930230
    13  N    1.475173   2.506458   3.172713   2.884748   4.068756
    14  H    2.047049   2.551952   2.759761   2.182017   3.580804
    15  H    2.036994   2.846464   3.752644   3.521678   4.495229
    16  Cu   2.952714   4.341919   4.824237   4.405762   5.835493
    17  H    6.648269   7.481951   7.233936   6.266346   7.983820
    18  H    8.208978   9.185580   8.837551   7.930373   9.671293
    19  H    8.261481   9.437064   9.368239   8.547934  10.281320
    20  C    7.984441   9.034241   8.850451   7.958358   9.702740
    21  C    6.604640   7.626751   7.522753   6.638821   8.368338
    22  H    6.865622   8.106412   8.399138   7.673612   9.303403
    23  C    6.643472   7.742129   7.910717   7.098208   8.750555
    24  H    5.865496   6.914347   7.186546   6.411258   7.993873
    25  O    6.774426   8.103122   8.157701   7.545088   9.181650
    26  C    5.503764   6.594658   6.465752   5.672168   7.395829
    27  H    8.743602   9.733808   9.546481   8.609059  10.342728
    28  N    4.194837   5.189620   5.093196   4.296843   6.007821
    29  C    5.561346   6.877614   6.982208   6.367260   8.001250
    30  O    4.791135   6.224289   6.559864   6.093942   7.610022
    31  H    6.984068   8.392002   8.568677   8.051584   9.622210
    32  H    7.564155   8.584096   8.726721   7.868962   9.504548
    33  Cl   3.557876   5.006715   6.028326   5.925211   6.969094
    34  H    2.091005   1.088122   2.130306   2.509349   2.440769
    35  H    1.086546   2.152850   3.468666   3.822982   4.282585
    36  O    2.371996   2.907661   3.260881   3.795392   4.154793
    37  H    3.209775   3.828792   3.988901   4.429067   4.882292
    38  H    5.970147   6.956999   6.614480   5.800442   7.520586
    39  H    4.466564   5.293961   5.192213   4.304259   5.997190
    40  H    4.037598   4.853369   4.499488   3.668227   5.399256
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783043   0.000000
     8  H    3.783247   1.086093   0.000000
     9  H    2.605781   1.083094   1.759077   0.000000
    10  H    3.125239   1.085438   1.754905   1.755297   0.000000
    11  C    2.817631   3.297085   3.626979   3.120514   4.283194
    12  O    3.593043   4.487197   4.795921   4.306317   5.450939
    13  N    3.711939   3.829333   3.998088   4.315433   4.594462
    14  H    3.410066   4.045932   4.425996   4.554626   4.644647
    15  H    4.446797   4.049223   4.017574   4.717758   4.733883
    16  Cu   5.046797   5.510693   5.589423   5.741320   6.413567
    17  H    7.550384   8.960299   9.319349   9.277215   9.581926
    18  H    8.890800  10.574630  10.966920  10.682607  11.290998
    19  H    9.465475  10.767047  10.992562  10.907464  11.576311
    20  C    8.999293  10.430823  10.729305  10.616635  11.170107
    21  C    7.769029   9.045099   9.322651   9.307158   9.764646
    22  H    8.711786   9.397888   9.426291   9.721846  10.212622
    23  C    8.290274   9.120952   9.234547   9.499818   9.857757
    24  H    7.663380   8.288130   8.362013   8.748416   8.994202
    25  O    8.068643   9.244562   9.426511   9.214900  10.166272
    26  C    6.564709   7.942906   8.263924   8.079520   8.723997
    27  H    9.775866  11.169273  11.457724  11.425701  11.863007
    28  N    5.313368   6.589482   6.937612   6.814880   7.325306
    29  C    6.979685   8.064660   8.247991   8.110213   8.966748
    30  O    6.574126   7.297879   7.364510   7.349326   8.256840
    31  H    8.438035   9.427146   9.527778   9.351725  10.399472
    32  H    9.168259   9.989441  10.098270  10.426028  10.674445
    33  Cl   6.305209   5.746960   5.387912   6.043540   6.715911
    34  H    3.045898   2.114328   2.469533   3.036375   2.411218
    35  H    3.784405   2.646167   2.403987   3.035767   3.635179
    36  O    2.718567   3.022995   3.416265   2.435186   3.979854
    37  H    3.281367   3.934740   4.322994   3.228880   4.850486
    38  H    6.581597   8.284593   8.715302   8.319480   9.035790
    39  H    5.591676   6.767470   7.109343   7.132046   7.406908
    40  H    4.610798   6.246263   6.736809   6.385840   6.932593
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206466   0.000000
    13  N    2.415373   2.660821   0.000000
    14  H    2.876310   3.072277   1.009481   0.000000
    15  H    3.247296   3.565622   1.008542   1.611777   0.000000
    16  Cu   2.919745   2.290867   2.044968   2.588147   2.544141
    17  H    6.658956   5.855481   5.356478   4.980980   5.678757
    18  H    7.798273   6.752942   7.127278   6.869365   7.621986
    19  H    7.892782   6.814086   7.147314   7.116218   7.513124
    20  C    7.707003   6.688420   6.806678   6.632940   7.182315
    21  C    6.492240   5.578029   5.356544   5.175394   5.689554
    22  H    6.876687   6.006302   5.619110   5.786654   5.692460
    23  C    6.764107   5.956867   5.297796   5.289169   5.374645
    24  H    6.183867   5.526302   4.463945   4.478869   4.419987
    25  O    6.098011   4.931982   5.984094   6.183335   6.516376
    26  C    5.154390   4.155535   4.454212   4.346417   5.004078
    27  H    8.592335   7.625954   7.480273   7.254588   7.759415
    28  N    4.076536   3.294343   3.074896   2.875225   3.667111
    29  C    5.021029   3.910998   4.701293   4.903695   5.231420
    30  O    4.282078   3.246351   4.058101   4.490972   4.536499
    31  H    6.241280   5.086598   6.311752   6.643883   6.814664
    32  H    7.777081   7.006745   6.166754   6.089005   6.150686
    33  Cl   3.802092   3.590131   3.127656   4.057923   3.026747
    34  H    3.445597   4.358092   2.537353   2.497430   2.513943
    35  H    2.076149   2.931592   2.068778   2.882591   2.222326
    36  O    1.308169   2.208273   3.601159   3.996813   4.348925
    37  H    1.867873   2.291244   4.281196   4.655442   5.093582
    38  H    5.433509   4.394033   5.068814   4.849329   5.742157
    39  H    4.655465   4.057322   3.158691   2.783410   3.547712
    40  H    3.767623   3.035800   3.143918   2.755376   3.912770
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.398740   0.000000
    18  H    5.722373   2.477924   0.000000
    19  H    5.449450   3.039105   1.758791   0.000000
    20  C    5.327492   2.116271   1.085668   1.083803   0.000000
    21  C    4.022033   1.088043   2.171114   2.176157   1.524243
    22  H    4.006445   3.053242   3.792850   2.615830   2.800116
    23  C    3.958258   2.136379   3.471372   2.773610   2.519565
    24  H    3.384582   2.498488   4.328881   3.798394   3.480894
    25  O    4.046154   4.010494   3.251947   2.494171   3.037187
    26  C    2.984690   2.091944   2.755840   2.908929   2.556018
    27  H    6.120968   2.407467   1.755370   1.753674   1.085002
    28  N    2.076386   2.588809   4.061012   4.305263   3.847621
    29  C    2.790986   3.420909   3.515578   3.009093   3.197438
    30  O    2.024377   4.250508   4.709301   4.082033   4.307938
    31  H    4.300694   4.902985   4.152256   3.192913   3.889098
    32  H    4.981777   2.463328   3.734010   3.055876   2.727186
    33  Cl   2.277714   6.250567   7.512285   6.802856   6.925772
    34  H    4.559378   7.438529   9.360637   9.575117   9.124256
    35  H    3.258820   7.300512   8.847922   8.706023   8.529706
    36  O    4.193061   7.872463   8.872563   9.018418   8.860002
    37  H    4.498741   8.037334   8.771989   8.929194   8.833352
    38  H    3.748424   2.455726   2.415517   3.094339   2.665055
    39  H    2.604765   2.213658   4.235947   4.533782   3.921561
    40  H    2.574545   3.097784   4.369276   4.919210   4.391076
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.172991   0.000000
    23  C    1.525313   1.087283   0.000000
    24  H    2.189353   1.759239   1.085655   0.000000
    25  O    3.037729   3.133318   3.594871   4.178436   0.000000
    26  C    1.546556   2.872442   2.560029   2.816789   2.370022
    27  H    2.140006   3.158442   2.758896   3.740854   4.051147
    28  N    2.505025   3.574055   3.093210   2.795816   3.582483
    29  C    2.552838   2.761844   3.020967   3.312284   1.296816
    30  O    3.454317   3.152965   3.526942   3.504223   2.201977
    31  H    3.895874   3.557924   4.215466   4.737106   0.961507
    32  H    2.146298   1.750986   1.084571   1.746939   4.451938
    33  Cl   5.717925   4.838539   5.136372   4.479256   5.285931
    34  H    7.654476   8.053490   7.623906   6.707126   8.459525
    35  H    7.152160   7.096186   6.999182   6.184868   7.129161
    36  O    7.709934   8.122774   8.043587   7.487578   7.084495
    37  H    7.806585   8.261764   8.246822   7.802556   6.859828
    38  H    2.146852   3.796892   3.470245   3.827502   2.566070
    39  H    2.452185   3.573274   2.846485   2.368917   4.300360
    40  H    3.201180   4.533447   4.022578   3.758858   4.080381
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.478137   0.000000
    28  N    1.477313   4.611036   0.000000
    29  C    1.506886   4.192332   2.398308   0.000000
    30  O    2.390553   5.235759   2.627273   1.216041   0.000000
    31  H    3.211297   4.847287   4.260086   1.867704   2.291416
    32  H    3.488967   2.520665   4.029044   4.040837   4.594936
    33  Cl   4.941451   7.637321   4.276113   4.275712   3.143343
    34  H    6.806639   9.727166   5.350254   7.187878   6.551278
    35  H    6.098546   9.282809   4.873952   5.947043   5.011274
    36  O    6.312382   9.780112   5.302670   6.111262   5.370120
    37  H    6.332420   9.806819   5.503177   6.019841   5.335306
    38  H    1.084414   3.636955   2.105697   2.094638   3.087727
    39  H    2.052150   4.479522   1.008732   3.162193   3.405302
    40  H    2.046432   5.180997   1.008612   2.996982   3.245033
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.071913   0.000000
    33  Cl   5.165270   6.049320   0.000000
    34  H    8.787967   8.375126   5.101543   0.000000
    35  H    7.214614   7.917152   3.100924   2.502399   0.000000
    36  O    7.152434   9.066480   4.794908   3.933898   2.696182
    37  H    6.874565   9.297503   5.174295   4.860587   3.523384
    38  H    3.461283   4.275731   5.806389   7.272004   6.668287
    39  H    5.017524   3.615385   4.623844   5.258244   5.147520
    40  H    4.768706   4.905876   4.850833   5.137006   4.877635
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960364   0.000000
    38  H    6.472117   6.379977   0.000000
    39  H    5.907176   6.225375   2.716466   0.000000
    40  H    4.885160   5.046980   2.178965   1.608610   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.62D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.742333   -0.005386   -0.355344
      2          6           0       -3.892111   -0.972951   -0.704952
      3          6           0       -3.706630   -2.358780   -0.094726
      4          1           0       -2.739661   -2.796638   -0.329156
      5          1           0       -4.463061   -3.033729   -0.480726
      6          1           0       -3.810754   -2.330651    0.986091
      7          6           0       -5.269912   -0.400705   -0.389226
      8          1           0       -5.398109    0.582666   -0.832109
      9          1           0       -5.438477   -0.319326    0.677571
     10          1           0       -6.032837   -1.053155   -0.802058
     11          6           0       -2.375630    0.090863    1.111529
     12          8           0       -1.235125    0.120470    1.503869
     13          7           0       -1.509853   -0.306146   -1.108121
     14          1           0       -1.413170   -1.305651   -1.211525
     15          1           0       -1.602617    0.062473   -2.042290
     16         29           0        0.162333    0.517777   -0.267382
     17          1           0        3.466981   -2.285013   -1.024076
     18          1           0        5.077948   -2.187746    0.856198
     19          1           0        5.464484   -0.523290    0.439642
     20          6           0        5.097370   -1.464350    0.046880
     21          6           0        3.726220   -1.316171   -0.602200
     22          1           0        4.012669    0.700259   -1.359726
     23          6           0        3.751402   -0.288449   -1.729023
     24          1           0        2.803700   -0.213425   -2.253313
     25          8           0        3.667014    0.601580    1.752905
     26          6           0        2.603940   -1.051527    0.428473
     27          1           0        5.805257   -1.814378   -0.697167
     28          7           0        1.261819   -1.240301   -0.159343
     29          6           0        2.638210    0.338872    1.008405
     30          8           0        1.760558    1.154296    0.799680
     31          1           0        3.625384    1.503049    2.084742
     32          1           0        4.501054   -0.571295   -2.459991
     33         17           0       -0.410207    2.617032   -0.940661
     34          1           0       -3.832027   -1.070869   -1.786992
     35          1           0       -3.039583    1.002543   -0.631571
     36          8           0       -3.403800    0.192049    1.913983
     37          1           0       -3.102476    0.296733    2.819821
     38          1           0        2.738574   -1.738588    1.256589
     39          1           0        1.344268   -1.658964   -1.073380
     40          1           0        0.742198   -1.900589    0.398610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6080199      0.1766372      0.1664962
 Leave Link  202 at Tue Aug  3 09:29:58 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2160.8830253085 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2775
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    368.657 Ang**2
 GePol: Cavity volume                                =    400.510 Ang**3
 Leave Link  301 at Tue Aug  3 09:29:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.55D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 09:29:59 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 09:30:00 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002965   -0.000855    0.000377 Ang=   0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75829038010    
 Leave Link  401 at Tue Aug  3 09:30:06 2021, MaxMem=  4294967296 cpu:        92.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23101875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   2291    809.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2761.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-12 for   2181   1988.
 E= -2905.09686040824    
 DIIS: error= 1.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09686040824     IErMin= 1 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.89D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.74D-03 MaxDP=3.59D-01              OVMax= 1.44D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.57D-03    CP:  1.02D+00
 E= -2905.10375929870     Delta-E=       -0.006898890460 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10375929870     IErMin= 2 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.89D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
 Coeff-Com: -0.901D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.898D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=4.51D-02 DE=-6.90D-03 OVMax= 4.08D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  1.03D+00  1.07D+00
 E= -2905.10396460210     Delta-E=       -0.000205303396 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10396460210     IErMin= 3 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 5.65D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com: -0.622D-01 0.519D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.620D-01 0.518D+00 0.544D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=4.61D-02 DE=-2.05D-04 OVMax= 1.68D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.21D-05    CP:  1.02D+00  1.05D+00  6.89D-01
 E= -2905.10402663711     Delta-E=       -0.000062035017 Rises=F Damp=F
 DIIS: error= 5.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10402663711     IErMin= 4 ErrMin= 5.72D-05
 ErrMax= 5.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02-0.170D-01 0.149D+00 0.872D+00
 Coeff:     -0.421D-02-0.170D-01 0.149D+00 0.872D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=6.71D-03 DE=-6.20D-05 OVMax= 6.91D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.02D+00  1.05D+00  7.96D-01  8.91D-01
 E= -2905.10403199189     Delta-E=       -0.000005354779 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10403199189     IErMin= 5 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02-0.548D-01 0.271D-01 0.443D+00 0.582D+00
 Coeff:      0.328D-02-0.548D-01 0.271D-01 0.443D+00 0.582D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=7.93D-04 DE=-5.35D-06 OVMax= 3.60D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  1.02D+00  1.05D+00  8.06D-01  9.24D-01  1.03D+00
 E= -2905.10403364342     Delta-E=       -0.000001651529 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10403364342     IErMin= 5 ErrMin= 3.49D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 5.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.842D-02-0.139D-01-0.272D-01 0.124D+00 0.924D+00
 Coeff:      0.114D-02-0.842D-02-0.139D-01-0.272D-01 0.124D+00 0.924D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.00D-06 MaxDP=1.57D-03 DE=-1.65D-06 OVMax= 5.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.00D-06    CP:  1.02D+00  1.05D+00  8.00D-01  9.51D-01  1.10D+00
                    CP:  1.22D+00
 E= -2905.10403460694     Delta-E=       -0.000000963522 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10403460694     IErMin= 7 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 7.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.627D-03 0.146D-01-0.134D-01-0.152D+00-0.144D+00 0.318D+00
 Coeff-Com:  0.976D+00
 Coeff:     -0.627D-03 0.146D-01-0.134D-01-0.152D+00-0.144D+00 0.318D+00
 Coeff:      0.976D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.85D-06 MaxDP=7.78D-04 DE=-9.64D-07 OVMax= 5.95D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.02D+00  1.05D+00  8.05D-01  9.40D-01  1.20D+00
                    CP:  1.54D+00  1.31D+00
 E= -2905.10403552467     Delta-E=       -0.000000917722 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10403552467     IErMin= 8 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 5.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02 0.131D-01 0.552D-03-0.648D-01-0.143D+00-0.361D+00
 Coeff-Com:  0.448D+00 0.111D+01
 Coeff:     -0.102D-02 0.131D-01 0.552D-03-0.648D-01-0.143D+00-0.361D+00
 Coeff:      0.448D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=2.76D-04 DE=-9.18D-07 OVMax= 7.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.02D+00  1.05D+00  8.05D-01  9.39D-01  1.24D+00
                    CP:  1.72D+00  1.87D+00  1.94D+00
 E= -2905.10403648952     Delta-E=       -0.000000964853 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10403648952     IErMin= 9 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 3.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-04-0.102D-01 0.188D-01 0.164D+00 0.842D-01-0.772D+00
 Coeff-Com: -0.940D+00 0.951D+00 0.150D+01
 Coeff:      0.882D-04-0.102D-01 0.188D-01 0.164D+00 0.842D-01-0.772D+00
 Coeff:     -0.940D+00 0.951D+00 0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=7.12D-04 DE=-9.65D-07 OVMax= 1.50D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.02D+00  1.05D+00  8.02D-01  9.47D-01  1.24D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10403774610     Delta-E=       -0.000001256580 Rises=F Damp=F
 DIIS: error= 9.60D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10403774610     IErMin=10 ErrMin= 9.60D-06
 ErrMax= 9.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 2.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-03-0.127D-01 0.640D-02 0.104D+00 0.126D+00-0.522D-01
 Coeff-Com: -0.629D+00-0.480D+00 0.664D+00 0.127D+01
 Coeff:      0.704D-03-0.127D-01 0.640D-02 0.104D+00 0.126D+00-0.522D-01
 Coeff:     -0.629D+00-0.480D+00 0.664D+00 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=5.07D-04 DE=-1.26D-06 OVMax= 1.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.02D+00  1.05D+00  8.01D-01  9.43D-01  1.25D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2905.10403816393     Delta-E=       -0.000000417829 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10403816393     IErMin=11 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 8.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-03-0.283D-02-0.606D-03 0.107D-01 0.298D-01 0.105D+00
 Coeff-Com: -0.730D-01-0.289D+00-0.374D-01 0.438D+00 0.820D+00
 Coeff:      0.231D-03-0.283D-02-0.606D-03 0.107D-01 0.298D-01 0.105D+00
 Coeff:     -0.730D-01-0.289D+00-0.374D-01 0.438D+00 0.820D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.85D-07 MaxDP=1.07D-04 DE=-4.18D-07 OVMax= 2.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.96D-07    CP:  1.02D+00  1.05D+00  8.01D-01  9.45D-01  1.25D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.11D+00
 E= -2905.10403818230     Delta-E=       -0.000000018374 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10403818230     IErMin=12 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-04 0.142D-02-0.164D-02-0.171D-01-0.132D-01 0.584D-01
 Coeff-Com:  0.922D-01-0.226D-01-0.161D+00-0.543D-01 0.365D+00 0.754D+00
 Coeff:     -0.469D-04 0.142D-02-0.164D-02-0.171D-01-0.132D-01 0.584D-01
 Coeff:      0.922D-01-0.226D-01-0.161D+00-0.543D-01 0.365D+00 0.754D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=8.68D-05 DE=-1.84D-08 OVMax= 4.50D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.02D+00  1.05D+00  8.01D-01  9.45D-01  1.25D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.14D+00  1.18D+00
 E= -2905.10403818553     Delta-E=       -0.000000003231 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10403818553     IErMin=12 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 3.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-04 0.751D-03-0.320D-03-0.534D-02-0.716D-02-0.301D-02
 Coeff-Com:  0.303D-01 0.365D-01-0.268D-01-0.764D-01-0.387D-01 0.144D+00
 Coeff-Com:  0.946D+00
 Coeff:     -0.458D-04 0.751D-03-0.320D-03-0.534D-02-0.716D-02-0.301D-02
 Coeff:      0.303D-01 0.365D-01-0.268D-01-0.764D-01-0.387D-01 0.144D+00
 Coeff:      0.946D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.88D-05 DE=-3.23D-09 OVMax= 2.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.19D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.45D-01  1.25D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.16D+00  1.17D+00  1.12D+00
 E= -2905.10403818744     Delta-E=       -0.000000001909 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10403818744     IErMin=14 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04-0.660D-03 0.963D-03 0.951D-02 0.636D-02-0.409D-01
 Coeff-Com: -0.515D-01 0.308D-01 0.993D-01 0.579D-02-0.262D+00-0.468D+00
 Coeff-Com:  0.387D+00 0.128D+01
 Coeff:      0.125D-04-0.660D-03 0.963D-03 0.951D-02 0.636D-02-0.409D-01
 Coeff:     -0.515D-01 0.308D-01 0.993D-01 0.579D-02-0.262D+00-0.468D+00
 Coeff:      0.387D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.12D-05 DE=-1.91D-09 OVMax= 5.12D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.71D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.45D-01  1.25D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.17D+00  1.25D+00  1.38D+00  1.87D+00
 E= -2905.10403819006     Delta-E=       -0.000000002620 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10403819006     IErMin=15 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 9.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-04-0.103D-02 0.688D-03 0.878D-02 0.981D-02-0.762D-02
 Coeff-Com: -0.481D-01-0.288D-01 0.512D-01 0.878D-01-0.269D-01-0.301D+00
 Coeff-Com: -0.976D+00 0.385D+00 0.185D+01
 Coeff:      0.535D-04-0.103D-02 0.688D-03 0.878D-02 0.981D-02-0.762D-02
 Coeff:     -0.481D-01-0.288D-01 0.512D-01 0.878D-01-0.269D-01-0.301D+00
 Coeff:     -0.976D+00 0.385D+00 0.185D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=1.89D-05 DE=-2.62D-09 OVMax= 9.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.70D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.46D-01  1.25D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.19D+00  1.30D+00  1.67D+00  3.00D+00  2.58D+00
 E= -2905.10403819305     Delta-E=       -0.000000002988 Rises=F Damp=F
 DIIS: error= 6.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10403819305     IErMin=16 ErrMin= 6.13D-07
 ErrMax= 6.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 5.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.243D-03-0.410D-03-0.403D-02-0.232D-02 0.193D-01
 Coeff-Com:  0.241D-01-0.232D-01-0.408D-01 0.244D-02 0.138D+00 0.210D+00
 Coeff-Com: -0.318D+00-0.646D+00 0.209D+00 0.143D+01
 Coeff:     -0.149D-05 0.243D-03-0.410D-03-0.403D-02-0.232D-02 0.193D-01
 Coeff:      0.241D-01-0.232D-01-0.408D-01 0.244D-02 0.138D+00 0.210D+00
 Coeff:     -0.318D+00-0.646D+00 0.209D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=1.16D-05 DE=-2.99D-09 OVMax= 6.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.61D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.46D-01  1.25D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.20D+00  1.32D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2905.10403819406     Delta-E=       -0.000000001009 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10403819406     IErMin=17 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.326D-03-0.297D-03-0.334D-02-0.305D-02 0.691D-02
 Coeff-Com:  0.194D-01-0.101D-02-0.218D-01-0.229D-01 0.462D-01 0.135D+00
 Coeff-Com:  0.152D+00-0.281D+00-0.398D+00 0.398D+00 0.974D+00
 Coeff:     -0.138D-04 0.326D-03-0.297D-03-0.334D-02-0.305D-02 0.691D-02
 Coeff:      0.194D-01-0.101D-02-0.218D-01-0.229D-01 0.462D-01 0.135D+00
 Coeff:      0.152D+00-0.281D+00-0.398D+00 0.398D+00 0.974D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=5.00D-06 DE=-1.01D-09 OVMax= 1.94D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.46D-01  1.25D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.21D+00  1.32D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.38D+00
 E= -2905.10403819411     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 6.98D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10403819411     IErMin=18 ErrMin= 6.98D-08
 ErrMax= 6.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 3.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-06-0.320D-04 0.675D-04 0.666D-03 0.334D-03-0.377D-02
 Coeff-Com: -0.409D-02 0.523D-02 0.764D-02-0.261D-02-0.276D-01-0.361D-01
 Coeff-Com:  0.815D-01 0.130D+00-0.735D-01-0.319D+00 0.713D-01 0.117D+01
 Coeff:     -0.648D-06-0.320D-04 0.675D-04 0.666D-03 0.334D-03-0.377D-02
 Coeff:     -0.409D-02 0.523D-02 0.764D-02-0.261D-02-0.276D-01-0.361D-01
 Coeff:      0.815D-01 0.130D+00-0.735D-01-0.319D+00 0.713D-01 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=2.05D-06 DE=-5.00D-11 OVMax= 5.72D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.02D+00  1.05D+00  8.01D-01  9.46D-01  1.25D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.21D+00  1.32D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.47D+00  1.35D+00
 E= -2905.10403819405     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10403819411     IErMin=19 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 5.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-05-0.413D-04 0.480D-04 0.491D-03 0.395D-03-0.146D-02
 Coeff-Com: -0.277D-02 0.821D-03 0.398D-02 0.196D-02-0.996D-02-0.219D-01
 Coeff-Com: -0.183D-02 0.563D-01 0.302D-01-0.107D+00-0.940D-01 0.228D+00
 Coeff-Com:  0.917D+00
 Coeff:      0.134D-05-0.413D-04 0.480D-04 0.491D-03 0.395D-03-0.146D-02
 Coeff:     -0.277D-02 0.821D-03 0.398D-02 0.196D-02-0.996D-02-0.219D-01
 Coeff:     -0.183D-02 0.563D-01 0.302D-01-0.107D+00-0.940D-01 0.228D+00
 Coeff:      0.917D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=1.39D-06 DE= 5.55D-11 OVMax= 8.23D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.87D-09    CP:  1.02D+00  1.05D+00  8.01D-01  9.46D-01  1.25D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.21D+00  1.33D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.49D+00  1.43D+00  1.08D+00
 E= -2905.10403819407     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10403819411     IErMin=20 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-06-0.417D-05-0.954D-07-0.613D-05 0.293D-04 0.382D-03
 Coeff-Com:  0.116D-03-0.906D-03-0.461D-03 0.107D-02 0.317D-02 0.115D-02
 Coeff-Com: -0.179D-01-0.117D-01 0.240D-01 0.393D-01-0.407D-01-0.187D+00
 Coeff-Com:  0.243D+00 0.947D+00
 Coeff:      0.459D-06-0.417D-05-0.954D-07-0.613D-05 0.293D-04 0.382D-03
 Coeff:      0.116D-03-0.906D-03-0.461D-03 0.107D-02 0.317D-02 0.115D-02
 Coeff:     -0.179D-01-0.117D-01 0.240D-01 0.393D-01-0.407D-01-0.187D+00
 Coeff:      0.243D+00 0.947D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.92D-09 MaxDP=7.44D-07 DE=-1.91D-11 OVMax= 5.31D-07

 Error on total polarization charges =  0.01656
 SCF Done:  E(UBHandHLYP) =  -2905.10403819     A.U. after   20 cycles
            NFock= 20  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900701207732D+03 PE=-1.119613800380D+04 EE= 3.229449732561D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 09:39:48 2021, MaxMem=  4294967296 cpu:      9251.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13001393D+03


 **** Warning!!: The largest beta MO coefficient is  0.12915546D+03

 Leave Link  801 at Tue Aug  3 09:39:48 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 09:39:49 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 09:39:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 09:54:23 2021, MaxMem=  4294967296 cpu:     13888.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.54D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 1.17D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.64D-03 5.08D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.22D-05 5.26D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-07 4.78D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.53D-09 4.32D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-11 3.08D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.19D-15 6.08D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.48D-16 1.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 11:20:50 2021, MaxMem=  4294967296 cpu:     82735.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Aug  3 11:21:11 2021, MaxMem=  4294967296 cpu:       314.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 11:21:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 11:31:06 2021, MaxMem=  4294967296 cpu:      9477.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.60561746D-01-4.53501807D+00 4.17842423D-01
 Polarizability= 2.40139171D+02-6.09764588D+00 2.10774789D+02
                 7.26553914D+00-1.22937482D+00 1.99356006D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000024967    0.000043873   -0.000060008
      2        6          -0.000015679    0.000014119   -0.000022221
      3        6           0.000004690   -0.000138538    0.000077772
      4        1          -0.000104388    0.000039763   -0.000026708
      5        1           0.000001556   -0.000000160   -0.000001555
      6        1           0.000001985    0.000002181   -0.000006796
      7        6           0.000003100   -0.000011243    0.000000357
      8        1           0.000003639    0.000020567    0.000000238
      9        1          -0.000000346    0.000000181    0.000004246
     10        1          -0.000000561    0.000004922   -0.000004645
     11        6           0.000031137    0.000053772    0.000058255
     12        8           0.000067662   -0.000006479    0.000054709
     13        7          -0.000042968    0.000106213   -0.000077619
     14        1           0.000075458   -0.000120326   -0.000021681
     15        1          -0.000034696   -0.000006216   -0.000016895
     16       29          -0.000185876   -0.000078394   -0.000007739
     17        1           0.000013480    0.000043422   -0.000026711
     18        1          -0.000030373    0.000025635    0.000000441
     19        1          -0.000021374   -0.000005493    0.000006909
     20        6          -0.000023655   -0.000034053    0.000017579
     21        6           0.000075039    0.000074274    0.000017114
     22        1           0.000008274   -0.000017035   -0.000009856
     23        6           0.000160412   -0.000048819   -0.000112736
     24        1          -0.000034859    0.000040306   -0.000015514
     25        8           0.000057955    0.000023573    0.000034472
     26        6           0.000062367   -0.000029762    0.000072045
     27        1           0.000005591    0.000000387   -0.000002985
     28        7           0.000087417    0.000132134   -0.000248868
     29        6          -0.000078045   -0.000105241   -0.000046022
     30        8          -0.000099367    0.000027131    0.000080430
     31        1           0.000027196    0.000048840   -0.000016074
     32        1           0.000011685    0.000007595    0.000007237
     33       17           0.000011370    0.000048872    0.000017628
     34        1          -0.000000695   -0.000017097    0.000022016
     35        1           0.000034227   -0.000002835    0.000022604
     36        8           0.000002772   -0.000018632   -0.000001251
     37        1          -0.000003457    0.000002515   -0.000004700
     38        1           0.000005651   -0.000088687   -0.000035532
     39        1          -0.000054640   -0.000210247    0.000124502
     40        1           0.000003284    0.000178981    0.000147560
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000248868 RMS     0.000063207
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 11:31:06 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000308908 RMS     0.000066914
 Search for a local minimum.
 Step number   8 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66914D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.11D-04 DEPred=-8.08D-05 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 2.21D-01 DXNew= 8.4853D-01 6.6300D-01
 Trust test= 1.38D+00 RLast= 2.21D-01 DXMaxT set to 6.63D-01
 ITU=  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00002   0.00094   0.00172   0.00199   0.00244
     Eigenvalues ---    0.00251   0.00284   0.00312   0.00323   0.00548
     Eigenvalues ---    0.00699   0.01025   0.01362   0.01564   0.01959
     Eigenvalues ---    0.01972   0.02190   0.02559   0.03098   0.03627
     Eigenvalues ---    0.03729   0.03824   0.03896   0.04110   0.04364
     Eigenvalues ---    0.04513   0.04570   0.04615   0.04625   0.04724
     Eigenvalues ---    0.04752   0.04791   0.04818   0.04846   0.04877
     Eigenvalues ---    0.04919   0.04989   0.05006   0.05033   0.05111
     Eigenvalues ---    0.05351   0.05705   0.05901   0.05997   0.06100
     Eigenvalues ---    0.06276   0.07221   0.08142   0.09004   0.09568
     Eigenvalues ---    0.11059   0.12633   0.12643   0.12966   0.13080
     Eigenvalues ---    0.13283   0.13525   0.13986   0.14209   0.14410
     Eigenvalues ---    0.15214   0.15257   0.15602   0.15676   0.16062
     Eigenvalues ---    0.16184   0.17050   0.17335   0.19112   0.19314
     Eigenvalues ---    0.19736   0.19801   0.20730   0.21015   0.24752
     Eigenvalues ---    0.25528   0.26239   0.27336   0.27479   0.30300
     Eigenvalues ---    0.30627   0.31333   0.31661   0.32113   0.34029
     Eigenvalues ---    0.34328   0.34867   0.34953   0.34984   0.34998
     Eigenvalues ---    0.35191   0.35238   0.35300   0.35369   0.35540
     Eigenvalues ---    0.35705   0.35809   0.36030   0.36161   0.36202
     Eigenvalues ---    0.36333   0.36635   0.38520   0.46968   0.47074
     Eigenvalues ---    0.47409   0.47461   0.48432   0.50307   0.54989
     Eigenvalues ---    0.55054   0.71518   0.81249   0.89097
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-5.44039570D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.11D-04 SmlDif=  1.00D-05
 RMS Error=  0.1429522051D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.56416   -0.56416
 Iteration  1 RMS(Cart)=  0.17107992 RMS(Int)=  0.03133974
 Iteration  2 RMS(Cart)=  0.04156174 RMS(Int)=  0.00188175
 Iteration  3 RMS(Cart)=  0.00150566 RMS(Int)=  0.00132529
 Iteration  4 RMS(Cart)=  0.00000134 RMS(Int)=  0.00132529
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00132529
 ITry= 1 IFail=0 DXMaxC= 9.81D-01 DCOld= 1.00D+10 DXMaxT= 6.63D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91557   0.00012   0.00049   0.00061   0.00110   2.91667
    R2        2.86308   0.00013  -0.00041   0.00163   0.00122   2.86430
    R3        2.78767   0.00004  -0.00043   0.00159   0.00116   2.78883
    R4        2.05327  -0.00002  -0.00019   0.00021   0.00001   2.05329
    R5        2.88287   0.00008   0.00021   0.00012   0.00034   2.88321
    R6        2.88174   0.00000  -0.00024  -0.00004  -0.00029   2.88146
    R7        2.05625  -0.00002   0.00005  -0.00026  -0.00020   2.05605
    R8        2.05425  -0.00010   0.00035  -0.00053  -0.00019   2.05406
    R9        2.04993   0.00000  -0.00001  -0.00006  -0.00007   2.04986
   R10        2.05259  -0.00001   0.00016  -0.00005   0.00011   2.05270
   R11        2.05242   0.00002  -0.00001   0.00000  -0.00001   2.05241
   R12        2.04675   0.00000   0.00008  -0.00013  -0.00004   2.04671
   R13        2.05118   0.00000   0.00000   0.00003   0.00003   2.05121
   R14        2.27989   0.00008   0.00088  -0.00011   0.00078   2.28067
   R15        2.47208   0.00000   0.00040  -0.00108  -0.00067   2.47141
   R16        1.90764   0.00013   0.00003  -0.00020  -0.00017   1.90748
   R17        1.90587   0.00002  -0.00029   0.00022  -0.00007   1.90580
   R18        3.86443   0.00003   0.00175   0.00144   0.00320   3.86763
   R19        3.92380   0.00005  -0.01189   0.01203  -0.00174   3.92206
   R20        3.82552   0.00000   0.00207   0.02154   0.02490   3.85042
   R21        4.30426   0.00003  -0.00372  -0.00259  -0.00631   4.29794
   R22        2.05610  -0.00003   0.00013   0.00109   0.00122   2.05732
   R23        2.05162  -0.00001   0.00004  -0.00039  -0.00034   2.05127
   R24        2.04809  -0.00001   0.00003   0.00100   0.00104   2.04913
   R25        2.88040  -0.00005   0.00038  -0.00068  -0.00030   2.88010
   R26        2.05036   0.00000   0.00001  -0.00022  -0.00020   2.05015
   R27        2.88242   0.00009   0.00157  -0.00126   0.00032   2.88274
   R28        2.92257   0.00017   0.00021   0.00273   0.00294   2.92551
   R29        2.05467  -0.00001   0.00012  -0.00028  -0.00016   2.05450
   R30        2.05159   0.00004   0.00051   0.00013   0.00065   2.05224
   R31        2.04954   0.00000  -0.00005  -0.00013  -0.00018   2.04936
   R32        2.45063   0.00010  -0.00034   0.00009  -0.00025   2.45038
   R33        1.81698   0.00004  -0.00002   0.00021   0.00019   1.81717
   R34        2.79172   0.00012  -0.00040  -0.00174  -0.00386   2.78786
   R35        2.84760   0.00001  -0.00059  -0.00169  -0.00148   2.84613
   R36        2.04925   0.00003   0.00017  -0.00176  -0.00160   2.04765
   R37        1.90623  -0.00002   0.00012  -0.00124  -0.00112   1.90510
   R38        1.90600  -0.00003   0.00007   0.00327   0.00334   1.90934
   R39        2.29798   0.00007  -0.00029   0.00098   0.00283   2.30081
   R40        1.81482  -0.00001  -0.00003   0.00008   0.00005   1.81487
    A1        2.02595   0.00000  -0.00334  -0.00009  -0.00343   2.02252
    A2        1.95966   0.00017  -0.00068  -0.00109  -0.00177   1.95789
    A3        1.89681  -0.00006   0.00023  -0.00067  -0.00043   1.89638
    A4        1.88052  -0.00011  -0.00007   0.00681   0.00673   1.88725
    A5        1.82701   0.00003   0.00273  -0.00417  -0.00145   1.82557
    A6        1.86290  -0.00005   0.00179  -0.00120   0.00059   1.86348
    A7        1.96974   0.00016  -0.00068  -0.00073  -0.00141   1.96833
    A8        1.97259  -0.00011  -0.00010   0.00148   0.00138   1.97397
    A9        1.81380  -0.00001   0.00006  -0.00044  -0.00039   1.81341
   A10        1.94757  -0.00004  -0.00031   0.00045   0.00014   1.94771
   A11        1.88526  -0.00004   0.00098  -0.00039   0.00059   1.88586
   A12        1.86454   0.00003   0.00020  -0.00053  -0.00033   1.86422
   A13        1.96903  -0.00003   0.00100  -0.00119  -0.00019   1.96884
   A14        1.91569  -0.00001   0.00008   0.00004   0.00011   1.91580
   A15        1.94212   0.00001  -0.00063   0.00048  -0.00015   1.94197
   A16        1.86808   0.00000   0.00047  -0.00005   0.00042   1.86850
   A17        1.88630   0.00003  -0.00078   0.00079   0.00002   1.88631
   A18        1.87899   0.00000  -0.00015  -0.00004  -0.00019   1.87880
   A19        1.94119  -0.00001  -0.00008  -0.00013  -0.00021   1.94098
   A20        1.95275   0.00000  -0.00023   0.00065   0.00042   1.95317
   A21        1.90788   0.00001   0.00026  -0.00071  -0.00045   1.90744
   A22        1.89151   0.00000  -0.00002   0.00021   0.00019   1.89170
   A23        1.88198   0.00000   0.00015  -0.00020  -0.00006   1.88192
   A24        1.88640   0.00000  -0.00006   0.00016   0.00010   1.88649
   A25        2.14744   0.00005   0.00048   0.00317   0.00364   2.15109
   A26        1.99170  -0.00004  -0.00099  -0.00189  -0.00289   1.98881
   A27        2.14315  -0.00001   0.00062  -0.00145  -0.00083   2.14232
   A28        1.91151   0.00013   0.00001   0.00463   0.00464   1.91614
   A29        1.89790   0.00008   0.00062  -0.00315  -0.00284   1.89507
   A30        1.97277  -0.00031   0.00300   0.00017   0.00304   1.97582
   A31        1.85023  -0.00006   0.00023  -0.00312  -0.00271   1.84752
   A32        1.94198   0.00009  -0.00112   0.00972   0.00862   1.95060
   A33        1.88469   0.00007  -0.00291  -0.00901  -0.01183   1.87286
   A34        1.68429   0.00016  -0.00954   0.01493   0.00600   1.69029
   A35        1.61508  -0.00012  -0.00286  -0.00379  -0.00888   1.60619
   A36        1.39057  -0.00006   0.00138  -0.01243  -0.01416   1.37641
   A37        2.76208  -0.00002   0.01593   0.03568   0.05037   2.81245
   A38        1.63531   0.00005   0.00148  -0.00586   0.00220   1.63751
   A39        1.89069   0.00001  -0.00001  -0.00009  -0.00010   1.89059
   A40        1.94564  -0.00004   0.00016   0.00150   0.00165   1.94729
   A41        1.88380   0.00002  -0.00027   0.00135   0.00108   1.88488
   A42        1.95478  -0.00001  -0.00001  -0.00243  -0.00244   1.95234
   A43        1.88350   0.00001  -0.00010  -0.00131  -0.00141   1.88209
   A44        1.90312   0.00002   0.00022   0.00102   0.00124   1.90436
   A45        1.86803   0.00006   0.00006   0.00119   0.00123   1.86926
   A46        1.89384  -0.00006   0.00099  -0.00331  -0.00234   1.89150
   A47        1.81097  -0.00002   0.00141  -0.00237  -0.00099   1.80999
   A48        1.94468  -0.00005  -0.00091  -0.00117  -0.00204   1.94264
   A49        1.96668  -0.00020  -0.00071  -0.01088  -0.01159   1.95509
   A50        1.97035   0.00027  -0.00053   0.01589   0.01535   1.98570
   A51        1.94523  -0.00001  -0.00124   0.00338   0.00214   1.94736
   A52        1.97024   0.00004   0.00160  -0.00346  -0.00186   1.96838
   A53        1.91091  -0.00001   0.00006  -0.00298  -0.00292   1.90799
   A54        1.88698  -0.00002   0.00028   0.00070   0.00098   1.88797
   A55        1.87546  -0.00001   0.00000   0.00030   0.00031   1.87577
   A56        1.87121   0.00000  -0.00075   0.00222   0.00146   1.87267
   A57        1.93234   0.00002  -0.00001   0.00102   0.00101   1.93335
   A58        1.95220   0.00024  -0.00054  -0.00555  -0.00432   1.94787
   A59        1.97999  -0.00002  -0.00166  -0.00616  -0.00624   1.97374
   A60        1.88642  -0.00011   0.00350  -0.01202  -0.00972   1.87671
   A61        1.86680  -0.00013   0.00011  -0.01171  -0.01658   1.85022
   A62        1.91313  -0.00006  -0.00038   0.01758   0.01840   1.93153
   A63        1.86281   0.00006  -0.00110   0.02029   0.02062   1.88343
   A64        1.97531   0.00010   0.00192  -0.01112  -0.02136   1.95395
   A65        1.92575   0.00006   0.00290   0.08448   0.09167   2.01742
   A66        1.88628  -0.00009  -0.00712  -0.06687  -0.07137   1.81491
   A67        1.91699  -0.00003  -0.00120  -0.00215  -0.00079   1.91620
   A68        1.90877  -0.00006   0.00252  -0.00309  -0.00027   1.90850
   A69        1.84592   0.00001   0.00082  -0.00248  -0.00142   1.84449
   A70        2.01076   0.00001   0.00000   0.00142   0.00356   2.01431
   A71        2.13562  -0.00005   0.00013   0.00425   0.00652   2.14214
   A72        2.13678   0.00004  -0.00013  -0.00559  -0.01006   2.12672
   A73        2.03692   0.00004  -0.00228  -0.00228  -0.01016   2.02677
   A74        1.91816   0.00001   0.00017   0.00041   0.00058   1.91874
   A75        3.07486   0.00010  -0.00816   0.00251  -0.00816   3.06670
   A76        3.27597   0.00006  -0.02071  -0.00801  -0.02926   3.24671
    D1       -0.87621   0.00002   0.00709  -0.00463   0.00246  -0.87375
    D2        1.35436   0.00001   0.00599  -0.00336   0.00263   1.35699
    D3       -2.91414  -0.00001   0.00622  -0.00355   0.00267  -2.91147
    D4        1.29775   0.00002   0.00359   0.00382   0.00741   1.30516
    D5       -2.75486   0.00001   0.00249   0.00508   0.00757  -2.74729
    D6       -0.74018  -0.00001   0.00272   0.00490   0.00762  -0.73256
    D7       -2.92872   0.00002   0.00554   0.00126   0.00680  -2.92192
    D8       -0.69815   0.00001   0.00444   0.00253   0.00697  -0.69118
    D9        1.31653  -0.00001   0.00467   0.00234   0.00701   1.32355
   D10        2.39738   0.00006  -0.02370   0.00762  -0.01609   2.38129
   D11       -0.78860   0.00008  -0.02132   0.00341  -0.01790  -0.80650
   D12        0.18330  -0.00008  -0.02015   0.00336  -0.01679   0.16651
   D13       -3.00268  -0.00006  -0.01776  -0.00084  -0.01860  -3.02128
   D14       -1.79508   0.00000  -0.02339   0.00375  -0.01964  -1.81472
   D15        1.30213   0.00002  -0.02101  -0.00045  -0.02145   1.28067
   D16       -0.64018  -0.00007   0.01638   0.04651   0.06291  -0.57727
   D17        1.37435  -0.00002   0.01699   0.04356   0.06062   1.43497
   D18       -2.81614  -0.00007   0.01567   0.03016   0.04574  -2.77039
   D19        1.61207  -0.00003   0.01142   0.05094   0.06238   1.67446
   D20       -2.65658   0.00002   0.01204   0.04799   0.06009  -2.59649
   D21       -0.56388  -0.00002   0.01071   0.03460   0.04522  -0.51866
   D22       -2.71691  -0.00006   0.01534   0.04870   0.06407  -2.65284
   D23       -0.70238  -0.00001   0.01596   0.04576   0.06178  -0.64060
   D24        1.39032  -0.00006   0.01463   0.03236   0.04691   1.43723
   D25       -0.92369  -0.00006   0.00919  -0.01096  -0.00177  -0.92546
   D26       -3.00523  -0.00003   0.00790  -0.01015  -0.00224  -3.00747
   D27        1.19990  -0.00004   0.00844  -0.01043  -0.00199   1.19792
   D28        3.11586  -0.00001   0.01016  -0.01276  -0.00260   3.11327
   D29        1.03433   0.00002   0.00887  -0.01195  -0.00308   1.03125
   D30       -1.04373   0.00001   0.00941  -0.01223  -0.00282  -1.04655
   D31        1.07142  -0.00001   0.00949  -0.01213  -0.00264   1.06878
   D32       -1.01011   0.00002   0.00820  -0.01132  -0.00312  -1.01324
   D33       -3.08817   0.00001   0.00874  -0.01160  -0.00287  -3.09104
   D34        0.90638  -0.00006   0.00171  -0.00224  -0.00053   0.90585
   D35       -1.21175  -0.00005   0.00195  -0.00288  -0.00093  -1.21268
   D36        2.98256  -0.00006   0.00200  -0.00302  -0.00102   2.98154
   D37       -3.13469   0.00004   0.00043  -0.00161  -0.00119  -3.13588
   D38        1.03036   0.00005   0.00067  -0.00226  -0.00158   1.02878
   D39       -1.05852   0.00004   0.00072  -0.00239  -0.00167  -1.06019
   D40       -1.07775   0.00000   0.00156  -0.00215  -0.00059  -1.07834
   D41        3.08730   0.00000   0.00181  -0.00280  -0.00098   3.08631
   D42        0.99842   0.00000   0.00186  -0.00294  -0.00108   0.99735
   D43       -3.08838  -0.00001  -0.00140   0.00274   0.00134  -3.08704
   D44        0.00895   0.00001   0.00098  -0.00132  -0.00034   0.00861
   D45        2.20823   0.00001  -0.02770  -0.08148  -0.10846   2.09977
   D46       -1.27910   0.00000  -0.01582  -0.03725  -0.05369  -1.33279
   D47        0.04894   0.00000  -0.02910  -0.09522  -0.12371  -0.07477
   D48        2.84480  -0.00001  -0.01722  -0.05099  -0.06895   2.77586
   D49       -1.97470  -0.00003  -0.02702  -0.09148  -0.11814  -2.09284
   D50        0.82116  -0.00003  -0.01514  -0.04725  -0.06338   0.75779
   D51        2.20370   0.00002  -0.02164   0.04752   0.02538   2.22908
   D52        0.09455  -0.00001  -0.02766   0.03216   0.00452   0.09907
   D53       -1.95056  -0.00007  -0.02012   0.03262   0.01361  -1.93695
   D54       -3.13863   0.00007  -0.02006  -0.21110  -0.23056   2.91399
   D55        0.98859  -0.00002  -0.02208  -0.26432  -0.28613   0.70246
   D56       -1.02198  -0.00001  -0.02062  -0.26890  -0.28877  -1.31076
   D57       -0.13142   0.00001   0.00064  -0.20309  -0.20129  -0.33271
   D58       -2.28738  -0.00008  -0.00137  -0.25631  -0.25687  -2.54425
   D59        1.98523  -0.00007   0.00009  -0.26089  -0.25951   1.72572
   D60        1.15565   0.00001  -0.00575  -0.28578  -0.29246   0.86319
   D61       -1.00031  -0.00007  -0.00777  -0.33899  -0.34804  -1.34834
   D62       -3.01088  -0.00007  -0.00631  -0.34358  -0.35068   2.92163
   D63        0.03527  -0.00003   0.00366   0.12591   0.12879   0.16406
   D64       -2.74192  -0.00001  -0.01229   0.08245   0.07059  -2.67132
   D65       -1.08458  -0.00001   0.00093  -0.00149  -0.00056  -1.08515
   D66        3.13076   0.00006   0.00021   0.00244   0.00266   3.13342
   D67        0.89518  -0.00010   0.00229  -0.00924  -0.00695   0.88823
   D68        3.07692   0.00002   0.00084  -0.00072   0.00012   3.07704
   D69        1.00908   0.00009   0.00012   0.00322   0.00335   1.01242
   D70       -1.22650  -0.00007   0.00220  -0.00847  -0.00627  -1.23277
   D71        0.99353   0.00001   0.00083   0.00176   0.00259   0.99611
   D72       -1.07432   0.00007   0.00011   0.00569   0.00581  -1.06850
   D73        2.97329  -0.00008   0.00219  -0.00599  -0.00380   2.96949
   D74       -3.13544   0.00004  -0.00738   0.02538   0.01800  -3.11744
   D75        1.02008   0.00004  -0.00798   0.02447   0.01649   1.03657
   D76       -1.06291   0.00002  -0.00811   0.02593   0.01782  -1.04509
   D77       -1.08313   0.00004  -0.00723   0.02411   0.01687  -1.06625
   D78        3.07239   0.00005  -0.00783   0.02320   0.01536   3.08776
   D79        0.98940   0.00002  -0.00796   0.02466   0.01670   1.00610
   D80        1.15048  -0.00005  -0.00941   0.02142   0.01201   1.16249
   D81       -0.97719  -0.00005  -0.01001   0.02051   0.01050  -0.96668
   D82       -3.06018  -0.00007  -0.01014   0.02197   0.01184  -3.04834
   D83       -0.88191   0.00001   0.01009  -0.07197  -0.06370  -0.94561
   D84       -2.99544   0.00001   0.01157  -0.04796  -0.03452  -3.02997
   D85        1.22572   0.00001   0.01159  -0.06150  -0.04995   1.17577
   D86       -2.89628   0.00004   0.00954  -0.06689  -0.05920  -2.95548
   D87        1.27337   0.00004   0.01101  -0.04288  -0.03002   1.24335
   D88       -0.78865   0.00004   0.01104  -0.05642  -0.04545  -0.83410
   D89        1.16485   0.00006   0.01185  -0.06950  -0.05945   1.10540
   D90       -0.94868   0.00006   0.01333  -0.04549  -0.03027  -0.97896
   D91       -3.01070   0.00006   0.01335  -0.05903  -0.04570  -3.05640
   D92        3.13756  -0.00002   0.00350  -0.02836  -0.02485   3.11271
   D93       -0.01086  -0.00004   0.00293  -0.01589  -0.01297  -0.02383
   D94       -1.99086  -0.00005  -0.00140   0.25502   0.25304  -1.73782
   D95        0.16991   0.00008   0.00286   0.35561   0.35752   0.52743
   D96        2.18840   0.00005   0.00461   0.34966   0.35521   2.54362
   D97        0.18700   0.00000  -0.00377   0.23547   0.23123   0.41823
   D98        2.34777   0.00013   0.00049   0.33606   0.33571   2.68348
   D99       -1.91692   0.00010   0.00224   0.33011   0.33340  -1.58352
   D100       2.20028  -0.00003  -0.00519   0.26192   0.25577   2.45605
   D101      -1.92214   0.00010  -0.00093   0.36251   0.36025  -1.56189
   D102       0.09636   0.00007   0.00082   0.35656   0.35794   0.45430
   D103      -1.16472   0.00017   0.00559  -0.15639  -0.15059  -1.31531
   D104       1.98370   0.00019   0.00617  -0.16891  -0.16242   1.82128
   D105       2.95760  -0.00004   0.00729  -0.13677  -0.12944   2.82816
   D106      -0.17716  -0.00002   0.00787  -0.14929  -0.14127  -0.31844
   D107       0.91091   0.00006   0.00823  -0.16141  -0.15267   0.75824
   D108      -2.22385   0.00008   0.00880  -0.17394  -0.16450  -2.38835
   D109      -3.06017   0.00007  -0.00703  -0.03295  -0.03930  -3.09947
   D110       0.07411   0.00005  -0.00765  -0.01956  -0.02661   0.04749
         Item               Value     Threshold  Converged?
 Maximum Force            0.000309     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.981279     0.001800     NO 
 RMS     Displacement     0.198228     0.001200     NO 
 Predicted change in Energy=-1.152647D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 11:31:06 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.642787   -0.070592   -0.417501
      2          6           0       -3.765018   -1.074925   -0.755299
      3          6           0       -3.595358   -2.412453   -0.041102
      4          1           0       -2.614086   -2.852677   -0.198582
      5          1           0       -4.326079   -3.122435   -0.413432
      6          1           0       -3.751124   -2.310217    1.029041
      7          6           0       -5.162850   -0.501817   -0.548824
      8          1           0       -5.278578    0.447084   -1.064362
      9          1           0       -5.386641   -0.350308    0.499988
     10          1           0       -5.896600   -1.191638   -0.953756
     11          6           0       -2.351874    0.125162    1.057102
     12          8           0       -1.234341    0.179366    1.509575
     13          7           0       -1.374878   -0.403134   -1.095565
     14          1           0       -1.287736   -1.404764   -1.185097
     15          1           0       -1.410474   -0.044374   -2.037427
     16         29           0        0.264412    0.423272   -0.190791
     17          1           0        3.368390   -2.387815   -0.895275
     18          1           0        5.215478   -2.091602    0.733869
     19          1           0        5.425880   -0.431782    0.190830
     20          6           0        5.073732   -1.414483   -0.102612
     21          6           0        3.619707   -1.383548   -0.558337
     22          1           0        3.686155    0.597581   -1.452514
     23          6           0        3.425270   -0.421718   -1.726311
     24          1           0        2.407528   -0.420704   -2.105245
     25          8           0        3.747916    0.540640    1.883936
     26          6           0        2.647011   -1.138121    0.620764
     27          1           0        5.695542   -1.759285   -0.922038
     28          7           0        1.243846   -1.359277    0.222461
     29          6           0        2.710239    0.268410    1.155579
     30          8           0        1.844158    1.088413    0.910848
     31          1           0        3.733858    1.459297    2.167762
     32          1           0        4.073681   -0.715205   -2.544551
     33         17           0       -0.194491    2.477139   -1.053236
     34          1           0       -3.649737   -1.246132   -1.823556
     35          1           0       -2.938796    0.913221   -0.771176
     36          8           0       -3.421379    0.285408    1.792532
     37          1           0       -3.169863    0.452530    2.704210
     38          1           0        2.928081   -1.812039    1.421363
     39          1           0        1.201029   -2.057984   -0.503016
     40          1           0        0.730974   -1.744417    1.003160
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543435   0.000000
     3  C    2.556047   1.525727   0.000000
     4  H    2.790832   2.189744   1.086964   0.000000
     5  H    3.485287   2.150339   1.084738   1.746381   0.000000
     6  H    2.887354   2.170256   1.086242   1.759027   1.752427
     7  C    2.560062   1.524802   2.522963   3.485026   2.754298
     8  H    2.762935   2.168616   3.472354   4.328685   3.751324
     9  H    2.906675   2.174966   2.784585   3.799593   3.105449
    10  H    3.483046   2.143980   2.760261   3.755561   2.546854
    11  C    1.515720   2.592679   3.031797   3.242379   4.075149
    12  O    2.399964   3.620391   3.833605   3.743632   4.915149
    13  N    1.475787   2.505964   3.174868   2.887988   4.070564
    14  H    2.050703   2.535833   2.765734   2.197469   3.574547
    15  H    2.035545   2.872241   3.790360   3.566034   4.540107
    16  Cu   2.957551   4.335847   4.791823   4.360923   5.804671
    17  H    6.460034   7.254570   7.015982   6.040819   7.744461
    18  H    8.195271   9.159725   8.850670   7.921539   9.665413
    19  H    8.099624   9.261825   9.239025   8.405559  10.134369
    20  C    7.838997   8.869318   8.726560   7.821775   9.558773
    21  C    6.400197   7.393796   7.306391   6.414666   8.135124
    22  H    6.447730   7.668335   8.004550   7.291753   8.894610
    23  C    6.217523   7.284901   7.489471   6.687103   8.312697
    24  H    5.336361   6.352219   6.652999   5.896309   7.450036
    25  O    6.819920   8.125257   8.145564   7.505102   9.158898
    26  C    5.495414   6.558328   6.405401   5.593762   7.323322
    27  H    8.522557   9.486746   9.355399   8.412420  10.126684
    28  N    4.144416   5.111320   4.959490   4.158265   5.876832
    29  C    5.589668   6.883673   6.955546   6.318494   7.966767
    30  O    4.820839   6.238505   6.538395   6.053013   7.586619
    31  H    7.048812   8.437992   8.578283   8.030510   9.623794
    32  H    7.074660   8.048356   8.243911   7.402607   8.994020
    33  Cl   3.590160   5.045254   6.041392   5.915387   6.988175
    34  H    2.091131   1.088014   2.130822   2.508804   2.442621
    35  H    1.086552   2.153049   3.467591   3.822994   4.282412
    36  O    2.370061   2.908614   3.266639   3.803134   4.159104
    37  H    3.208824   3.828255   3.990728   4.433901   4.882305
    38  H    6.119529   7.076636   6.712269   5.867092   7.596475
    39  H    4.328044   5.068696   4.831598   3.908877   5.629387
    40  H    4.025200   4.873843   4.500434   3.723151   5.429498
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784410   0.000000
     8  H    3.783935   1.086087   0.000000
     9  H    2.606925   1.083071   1.759176   0.000000
    10  H    3.128222   1.085455   1.754878   1.755353   0.000000
    11  C    2.808871   3.297528   3.629027   3.121900   4.282826
    12  O    3.572552   4.487115   4.801320   4.305975   5.448331
    13  N    3.714493   3.828498   3.995337   4.317733   4.592148
    14  H    3.433735   4.029475   4.401220   4.555482   4.619586
    15  H    4.473915   4.062699   4.018783   4.726730   4.755617
    16  Cu   5.008441   5.517169   5.611455   5.745433   6.414680
    17  H    7.375397   8.744088   9.101389   9.096634   9.342072
    18  H    8.974122  10.577448  10.945490  10.746708  11.275473
    19  H    9.404707  10.614763  10.813571  10.817246  11.405526
    20  C    8.942095  10.286870  10.562230  10.531619  11.005558
    21  C    7.596554   8.826713   9.098722   9.126990   9.526452
    22  H    8.362208   8.962713   8.974394   9.328793   9.761110
    23  C    7.915745   8.668835   8.772112   9.089075   9.385461
    24  H    7.164007   7.729144   7.804660   8.218349   8.418956
    25  O    8.068075   9.295526   9.496252   9.281661  10.201470
    26  C    6.517409   7.922547   8.256360   8.073091   8.687650
    27  H    9.661766  10.937330  11.194625  11.261534  11.606076
    28  N    5.148260   6.509676   6.889185   6.712555   7.238616
    29  C    6.958055   8.092204   8.293446   8.146905   8.981019
    30  O    6.547659   7.331961   7.419308   7.383982   8.282193
    31  H    8.457592   9.506694   9.627834   9.446673  10.465040
    32  H    8.748840   9.452089   9.539739   9.944851  10.107627
    33  Cl   6.316984   5.814912   5.474411   6.112723   6.781141
    34  H    3.046287   2.113873   2.469105   3.036147   2.409962
    35  H    3.780372   2.645409   2.403709   3.033860   3.634883
    36  O    2.725604   3.022316   3.411329   2.436608   3.981266
    37  H    3.282808   3.932557   4.318431   3.227577   4.849650
    38  H    6.709238   8.429797   8.867452   8.492360   9.159753
    39  H    5.189859   6.551543   6.969633   6.878922   7.164500
    40  H    4.517743   6.220119   6.722503   6.294596   6.932520
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206876   0.000000
    13  N    2.422311   2.673165   0.000000
    14  H    2.915566   3.126273   1.009393   0.000000
    15  H    3.238995   3.558414   1.008504   1.610029   0.000000
    16  Cu   2.913942   2.279692   2.046664   2.596059   2.536533
    17  H    6.545857   5.793000   5.145645   4.767588   5.443690
    18  H    7.891979   6.881800   7.044895   6.815128   7.468230
    19  H    7.845640   6.816974   6.921412   6.921886   7.200760
    20  C    7.671706   6.703081   6.602526   6.452917   6.904030
    21  C    6.367545   5.502794   5.118174   4.947350   5.411452
    22  H    6.555849   5.758486   5.171354   5.368472   5.170092
    23  C    6.435982   5.704756   4.841447   4.844762   4.860411
    24  H    5.740237   5.166258   3.914890   3.933195   3.837103
    25  O    6.169580   5.009346   6.000929   6.209779   6.506021
    26  C    5.174468   4.194121   4.434138   4.337564   4.972468
    27  H    8.498767   7.595682   7.201395   6.997217   7.394624
    28  N    3.978616   3.188337   3.083686   2.896929   3.725785
    29  C    5.065096   3.961433   4.712409   4.925655   5.222393
    30  O    4.307660   3.265272   4.075856   4.518593   4.535214
    31  H    6.328476   5.172469   6.341698   6.682882   6.812399
    32  H    7.413898   6.738791   5.646570   5.573903   5.548256
    33  Cl   3.826177   3.595700   3.113049   4.035064   2.967368
    34  H    3.444283   4.356139   2.532904   2.451906   2.550346
    35  H    2.075601   2.940330   2.069748   2.875828   2.203667
    36  O    1.307813   2.207814   3.606016   4.034277   4.338327
    37  H    1.867951   2.290855   4.288638   4.703048   5.081878
    38  H    5.635899   4.615109   5.180289   4.973190   5.823308
    39  H    4.452327   3.871341   3.118484   2.661932   3.637167
    40  H    3.605855   2.796402   3.261641   2.996502   4.089146
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.246550   0.000000
    18  H    5.629622   2.480642   0.000000
    19  H    5.245713   3.039565   1.759023   0.000000
    20  C    5.149241   2.117518   1.085488   1.084351   0.000000
    21  C    3.828538   1.088687   2.172009   2.174711   1.524084
    22  H    3.651117   3.053535   3.788245   2.605151   2.792133
    23  C    3.614257   2.135274   3.470713   2.770915   2.517818
    24  H    2.995059   2.501361   4.328631   3.792431   3.479479
    25  O    4.056239   4.055108   3.225692   2.574446   3.086530
    26  C    2.961984   2.092964   2.742069   2.899288   2.547278
    27  H    5.898767   2.410685   1.755826   1.753128   1.084893
    28  N    2.075464   2.611687   4.070835   4.283766   3.844053
    29  C    2.796205   3.419750   3.467523   2.965757   3.162479
    30  O    2.037553   4.203513   4.637846   3.957038   4.209720
    31  H    4.321247   4.931129   4.106109   3.216734   3.899805
    32  H    4.620265   2.452585   3.734462   3.064487   2.729864
    33  Cl   2.274373   6.032152   7.303075   6.449658   6.618352
    34  H    4.557784   7.170722   9.265381   9.332081   8.893194
    35  H    3.292026   7.119890   8.819654   8.526564   8.370531
    36  O    4.187795   7.776334   9.020323   9.019634   8.868377
    37  H    4.491785   7.985775   8.981581   8.999215   8.906225
    38  H    3.832857   2.427385   2.404785   3.107784   2.661648
    39  H    2.670462   2.227130   4.200811   4.579882   3.946168
    40  H    2.518349   3.312699   4.505977   4.942168   4.493455
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174590   0.000000
    23  C    1.525479   1.087196   0.000000
    24  H    2.188463   1.760071   1.085997   0.000000
    25  O    3.111854   3.337507   3.750216   4.316757   0.000000
    26  C    1.548113   2.896716   2.574429   2.828986   2.371884
    27  H    2.140688   3.142269   2.755009   3.742033   4.117814
    28  N    2.500990   3.549606   3.071700   2.766458   3.555355
    29  C    2.548255   2.804089   3.048416   3.346563   1.296684
    30  O    3.379597   3.036338   3.425642   3.419304   2.207090
    31  H    3.940358   3.721724   4.335580   4.853055   0.961606
    32  H    2.144253   1.751037   1.084476   1.748081   4.614626
    33  Cl   5.449582   4.330309   4.686051   4.034195   5.283899
    34  H    7.380005   7.573127   7.123541   6.119734   8.465419
    35  H    6.952296   6.667370   6.572342   5.669416   7.204204
    36  O    7.608475   7.819515   7.730387   7.047511   7.174419
    37  H    7.753300   8.019001   7.993097   7.416245   6.966798
    38  H    2.140366   3.826240   3.476787   3.826715   2.534010
    39  H    2.511559   3.758912   3.020110   2.589104   4.351669
    40  H    3.303525   4.499820   4.056942   3.771635   3.885768
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472697   0.000000
    28  N    1.475271   4.613835   0.000000
    29  C    1.506105   4.164141   2.381255   0.000000
    30  O    2.384570   5.128549   2.612554   1.217536   0.000000
    31  H    3.212634   4.873842   4.234231   1.868295   2.299641
    32  H    3.497638   2.520533   4.009882   4.064165   4.490389
    33  Cl   4.893518   7.256514   4.291189   4.265537   3.153138
    34  H    6.755398   9.402675   5.305294   7.184592   6.565817
    35  H    6.111198   9.039737   4.862721   6.003312   5.073121
    36  O    6.342304   9.729743   5.189839   6.164635   5.398895
    37  H    6.380199   9.830422   5.377969   6.083400   5.362919
    38  H    1.083570   3.626727   2.116366   2.108640   3.138174
    39  H    2.049364   4.523875   1.008138   3.231216   3.508909
    40  H    2.045732   5.324804   1.010377   2.827046   3.045099
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.200946   0.000000
    33  Cl   5.181000   5.534653   0.000000
    34  H    8.818585   7.775147   5.137593   0.000000
    35  H    7.311625   7.414275   3.171215   2.505144   0.000000
    36  O    7.260594   8.717077   4.828549   3.933682   2.683213
    37  H    6.997336   9.021199   5.202911   4.859671   3.513394
    38  H    3.450801   4.271290   5.854156   7.356455   6.830411
    39  H    5.091124   3.771346   4.776773   5.092432   5.102756
    40  H    4.542840   4.981890   4.786104   5.237293   4.866059
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960389   0.000000
    38  H    6.697214   6.630150   0.000000
    39  H    5.668128   5.974418   2.597389   0.000000
    40  H    4.688852   4.789225   2.237575   1.608677   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.705589    0.010866   -0.385763
      2          6           0       -3.841737   -0.988188   -0.691137
      3          6           0       -3.666870   -2.320480    0.031540
      4          1           0       -2.692248   -2.769284   -0.142180
      5          1           0       -4.410213   -3.028385   -0.319129
      6          1           0       -3.799674   -2.207532    1.103700
      7          6           0       -5.230853   -0.403015   -0.461032
      8          1           0       -5.350458    0.542058   -0.982680
      9          1           0       -5.431756   -0.240489    0.590759
     10          1           0       -5.977756   -1.091030   -0.844416
     11          6           0       -2.382766    0.217668    1.080669
     12          8           0       -1.255731    0.267718    1.509431
     13          7           0       -1.454424   -0.337024   -1.086839
     14          1           0       -1.376322   -1.340028   -1.169036
     15          1           0       -1.506978    0.013544   -2.030989
     16         29           0        0.209143    0.485396   -0.223704
     17          1           0        3.277665   -2.354582   -0.966597
     18          1           0        5.160211   -2.057362    0.621252
     19          1           0        5.371169   -0.404057    0.058899
     20          6           0        5.005995   -1.386734   -0.218247
     21          6           0        3.543090   -1.349211   -0.644079
     22          1           0        3.605144    0.623296   -1.557427
     23          6           0        3.331355   -0.396471   -1.816487
     24          1           0        2.306007   -0.391381   -2.174294
     25          8           0        3.735674    0.595763    1.777413
     26          6           0        2.596834   -1.086112    0.552597
     27          1           0        5.608196   -1.743408   -1.047181
     28          7           0        1.184166   -1.300522    0.185415
     29          6           0        2.681195    0.324646    1.073170
     30          8           0        1.816111    1.148759    0.838945
     31          1           0        3.734074    1.517002    2.053099
     32          1           0        3.960543   -0.702018   -2.645252
     33         17           0       -0.252849    2.534774   -1.095130
     34          1           0       -3.749861   -1.169789   -1.759947
     35          1           0       -3.001827    0.993620   -0.742180
     36          8           0       -3.435616    0.392332    1.836562
     37          1           0       -3.164059    0.565756    2.741288
     38          1           0        2.889621   -1.754883    1.353313
     39          1           0        1.121319   -2.005361   -0.532635
     40          1           0        0.684854   -1.674888    0.980021
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6060890      0.1809194      0.1719634
 Leave Link  202 at Tue Aug  3 11:31:06 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2173.0618126737 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    367.583 Ang**2
 GePol: Cavity volume                                =    401.262 Ang**3
 Leave Link  301 at Tue Aug  3 11:31:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.48D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 11:31:10 2021, MaxMem=  4294967296 cpu:        43.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 11:31:10 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999673    0.024319   -0.003419    0.007117 Ang=   2.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75738451894    
 Leave Link  401 at Tue Aug  3 11:31:17 2021, MaxMem=  4294967296 cpu:       102.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.94D-15 for   2723    457.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2741.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.19D-09 for   2392   2385.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    479.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.56D-15 for   1946     54.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    130.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.19D-16 for   2066   1206.
 E= -2905.01563155482    
 DIIS: error= 7.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.01563155482     IErMin= 1 ErrMin= 7.12D-03
 ErrMax= 7.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-01 BMatP= 2.50D-01
 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.22D-03 MaxDP=6.15D-01              OVMax= 4.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.20D-03    CP:  1.01D+00
 E= -2905.10037597476     Delta-E=       -0.084744419949 Rises=F Damp=F
 DIIS: error= 1.42D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10037597476     IErMin= 2 ErrMin= 1.42D-03
 ErrMax= 1.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-03 BMatP= 2.50D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
 Coeff-Com: -0.850D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.838D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.26D-04 MaxDP=7.77D-02 DE=-8.47D-02 OVMax= 1.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.60D-04    CP:  1.01D+00  1.06D+00
 E= -2905.10250631661     Delta-E=       -0.002130341847 Rises=F Damp=F
 DIIS: error= 8.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10250631661     IErMin= 3 ErrMin= 8.74D-04
 ErrMax= 8.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-03 BMatP= 7.05D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.74D-03
 Coeff-Com: -0.602D-01 0.534D+00 0.526D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.597D-01 0.529D+00 0.531D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=7.14D-02 DE=-2.13D-03 OVMax= 6.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  1.01D+00  1.08D+00  8.07D-01
 E= -2905.10337251181     Delta-E=       -0.000866195203 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10337251181     IErMin= 4 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 4.94D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.781D-02 0.206D-01 0.185D+00 0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.779D-02 0.206D-01 0.184D+00 0.803D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.53D-05 MaxDP=2.73D-02 DE=-8.66D-04 OVMax= 3.92D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.61D-05    CP:  1.01D+00  1.08D+00  8.43D-01  8.58D-01
 E= -2905.10344244609     Delta-E=       -0.000069934273 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10344244609     IErMin= 5 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-05 BMatP= 3.11D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com:  0.212D-02-0.469D-01 0.453D-01 0.442D+00 0.558D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.212D-02-0.468D-01 0.452D-01 0.441D+00 0.558D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=3.91D-03 DE=-6.99D-05 OVMax= 2.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.01D+00  1.08D+00  8.70D-01  8.99D-01  9.58D-01
 E= -2905.10346773692     Delta-E=       -0.000025290830 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10346773692     IErMin= 5 ErrMin= 2.04D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 9.48D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com:  0.157D-02-0.209D-01-0.948D-03 0.957D-01 0.235D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.157D-02-0.209D-01-0.946D-03 0.955D-01 0.234D+00 0.691D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=3.66D-03 DE=-2.53D-05 OVMax= 2.77D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.17D-06    CP:  1.01D+00  1.07D+00  8.77D-01  9.28D-01  9.09D-01
                    CP:  1.10D+00
 E= -2905.10348306004     Delta-E=       -0.000015323122 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10348306004     IErMin= 7 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.76D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com: -0.365D-03 0.163D-01-0.275D-01-0.210D+00-0.209D+00 0.323D+00
 Coeff-Com:  0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.364D-03 0.163D-01-0.275D-01-0.210D+00-0.208D+00 0.323D+00
 Coeff:      0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.19D-03 DE=-1.53D-05 OVMax= 5.23D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.41D-06    CP:  1.01D+00  1.07D+00  8.83D-01  9.36D-01  9.38D-01
                    CP:  1.39D+00  1.89D+00
 E= -2905.10350783391     Delta-E=       -0.000024773874 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10350783391     IErMin= 8 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 1.19D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.223D-02 0.359D-01-0.112D-01-0.222D+00-0.407D+00-0.762D+00
 Coeff-Com:  0.391D+00 0.198D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.223D-02 0.358D-01-0.112D-01-0.222D+00-0.407D+00-0.760D+00
 Coeff:      0.390D+00 0.198D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=2.84D-03 DE=-2.48D-05 OVMax= 1.22D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.01D+00  1.07D+00  8.91D-01  9.61D-01  1.02D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00
 E= -2905.10354708282     Delta-E=       -0.000039248903 Rises=F Damp=F
 DIIS: error= 7.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10354708282     IErMin= 9 ErrMin= 7.71D-05
 ErrMax= 7.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 7.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-03 0.307D-02 0.110D-01 0.417D-01-0.155D-01-0.397D+00
 Coeff-Com: -0.539D+00 0.622D+00 0.127D+01
 Coeff:     -0.562D-03 0.307D-02 0.110D-01 0.417D-01-0.155D-01-0.397D+00
 Coeff:     -0.539D+00 0.622D+00 0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=5.40D-03 DE=-3.92D-05 OVMax= 8.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.01D+00  1.07D+00  8.95D-01  9.89D-01  9.56D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2905.10355873193     Delta-E=       -0.000011649113 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10355873193     IErMin=10 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-03-0.618D-02 0.612D-02 0.583D-01 0.805D-01-0.989D-02
 Coeff-Com: -0.255D+00-0.180D+00 0.462D+00 0.844D+00
 Coeff:      0.247D-03-0.618D-02 0.612D-02 0.583D-01 0.805D-01-0.989D-02
 Coeff:     -0.255D+00-0.180D+00 0.462D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.10D-06 MaxDP=1.06D-03 DE=-1.16D-05 OVMax= 2.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  1.01D+00  1.07D+00  8.98D-01  9.96D-01  9.52D-01
                    CP:  2.45D+00  3.00D+00  3.00D+00  2.09D+00  1.13D+00
 E= -2905.10355946145     Delta-E=       -0.000000729522 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10355946145     IErMin=11 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.165D-02 0.184D-03 0.669D-02 0.213D-01 0.274D-01
 Coeff-Com:  0.215D-01-0.108D+00-0.548D-01 0.180D+00 0.907D+00
 Coeff:      0.116D-03-0.165D-02 0.184D-03 0.669D-02 0.213D-01 0.274D-01
 Coeff:      0.215D-01-0.108D+00-0.548D-01 0.180D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=7.91D-04 DE=-7.30D-07 OVMax= 3.58D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.47D-01
                    CP:  2.43D+00  3.00D+00  3.00D+00  2.14D+00  1.18D+00
                    CP:  1.06D+00
 E= -2905.10355951042     Delta-E=       -0.000000048967 Rises=F Damp=F
 DIIS: error= 4.76D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10355951042     IErMin=12 ErrMin= 4.76D-06
 ErrMax= 4.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 5.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.919D-05 0.606D-03-0.985D-03-0.884D-02-0.666D-02 0.750D-02
 Coeff-Com:  0.592D-01-0.579D-02-0.108D+00-0.948D-01 0.405D+00 0.753D+00
 Coeff:     -0.919D-05 0.606D-03-0.985D-03-0.884D-02-0.666D-02 0.750D-02
 Coeff:      0.592D-01-0.579D-02-0.108D+00-0.948D-01 0.405D+00 0.753D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.31D-07 MaxDP=2.05D-04 DE=-4.90D-08 OVMax= 9.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.50D-01
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.17D+00  1.18D+00
                    CP:  1.20D+00  1.23D+00
 E= -2905.10355952467     Delta-E=       -0.000000014253 Rises=F Damp=F
 DIIS: error= 4.38D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10355952467     IErMin=13 ErrMin= 4.38D-06
 ErrMax= 4.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04 0.368D-03-0.204D-03-0.290D-02-0.439D-02-0.351D-02
 Coeff-Com:  0.873D-02 0.157D-01-0.136D-01-0.517D-01-0.312D-01 0.255D+00
 Coeff-Com:  0.828D+00
 Coeff:     -0.183D-04 0.368D-03-0.204D-03-0.290D-02-0.439D-02-0.351D-02
 Coeff:      0.873D-02 0.157D-01-0.136D-01-0.517D-01-0.312D-01 0.255D+00
 Coeff:      0.828D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=9.78D-05 DE=-1.43D-08 OVMax= 6.35D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.51D-01
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.18D+00  1.17D+00
                    CP:  1.25D+00  1.32D+00  1.25D+00
 E= -2905.10355953256     Delta-E=       -0.000000007885 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10355953256     IErMin=14 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05-0.158D-03 0.284D-03 0.248D-02 0.167D-02-0.279D-02
 Coeff-Com: -0.184D-01 0.456D-02 0.330D-01 0.220D-01-0.142D+00-0.206D+00
 Coeff-Com:  0.148D+00 0.116D+01
 Coeff:      0.151D-05-0.158D-03 0.284D-03 0.248D-02 0.167D-02-0.279D-02
 Coeff:     -0.184D-01 0.456D-02 0.330D-01 0.220D-01-0.142D+00-0.206D+00
 Coeff:      0.148D+00 0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=1.10D-04 DE=-7.89D-09 OVMax= 8.75D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.49D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.18D+00  1.18D+00
                    CP:  1.26D+00  1.45D+00  1.48D+00  1.50D+00
 E= -2905.10355954178     Delta-E=       -0.000000009224 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10355954178     IErMin=15 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04-0.360D-03 0.195D-03 0.297D-02 0.441D-02 0.327D-02
 Coeff-Com: -0.982D-02-0.143D-01 0.154D-01 0.547D-01-0.812D-02-0.330D+00
 Coeff-Com: -0.818D+00 0.395D+00 0.170D+01
 Coeff:      0.170D-04-0.360D-03 0.195D-03 0.297D-02 0.441D-02 0.327D-02
 Coeff:     -0.982D-02-0.143D-01 0.154D-01 0.547D-01-0.812D-02-0.330D+00
 Coeff:     -0.818D+00 0.395D+00 0.170D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.36D-07 MaxDP=1.15D-04 DE=-9.22D-09 OVMax= 1.76D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.19D+00  1.17D+00
                    CP:  1.33D+00  1.58D+00  1.95D+00  2.69D+00  2.24D+00
 E= -2905.10355955592     Delta-E=       -0.000000014142 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10355955592     IErMin=16 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 3.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-05 0.521D-04-0.155D-03-0.117D-02-0.194D-03 0.173D-02
 Coeff-Com:  0.110D-01-0.550D-02-0.199D-01-0.343D-02 0.114D+00 0.941D-01
 Coeff-Com: -0.303D+00-0.975D+00 0.320D+00 0.177D+01
 Coeff:      0.134D-05 0.521D-04-0.155D-03-0.117D-02-0.194D-03 0.173D-02
 Coeff:      0.110D-01-0.550D-02-0.199D-01-0.343D-02 0.114D+00 0.941D-01
 Coeff:     -0.303D+00-0.975D+00 0.320D+00 0.177D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=1.12D-04 DE=-1.41D-08 OVMax= 2.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.01D+00  1.07D+00  8.98D-01  9.97D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.20D+00  1.17D+00
                    CP:  1.37D+00  1.74D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00
 E= -2905.10355956604     Delta-E=       -0.000000010116 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10355956604     IErMin=17 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-05 0.118D-03-0.112D-03-0.120D-02-0.159D-02 0.859D-03
 Coeff-Com:  0.442D-02 0.307D-02-0.111D-01-0.154D-01 0.499D-01 0.143D+00
 Coeff-Com:  0.145D+00-0.511D+00-0.448D+00 0.677D+00 0.965D+00
 Coeff:     -0.425D-05 0.118D-03-0.112D-03-0.120D-02-0.159D-02 0.859D-03
 Coeff:      0.442D-02 0.307D-02-0.111D-01-0.154D-01 0.499D-01 0.143D+00
 Coeff:      0.145D+00-0.511D+00-0.448D+00 0.677D+00 0.965D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.65D-05 DE=-1.01D-08 OVMax= 9.32D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.38D-08    CP:  1.01D+00  1.07D+00  8.99D-01  9.97D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.20D+00  1.16D+00
                    CP:  1.40D+00  1.78D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.50D+00
 E= -2905.10355956732     Delta-E=       -0.000000001279 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10355956732     IErMin=18 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-11 BMatP= 4.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.862D-06-0.174D-04 0.654D-05 0.195D-03-0.177D-03 0.133D-02
 Coeff-Com: -0.268D-02 0.865D-03 0.141D-02 0.125D-02-0.114D-01-0.105D-01
 Coeff-Com:  0.444D-01 0.163D+00-0.527D-01-0.327D+00 0.152D-01 0.118D+01
 Coeff:      0.862D-06-0.174D-04 0.654D-05 0.195D-03-0.177D-03 0.133D-02
 Coeff:     -0.268D-02 0.865D-03 0.141D-02 0.125D-02-0.114D-01-0.105D-01
 Coeff:      0.444D-01 0.163D+00-0.527D-01-0.327D+00 0.152D-01 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.93D-08 MaxDP=1.67D-05 DE=-1.28D-09 OVMax= 2.13D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.01D+00  1.07D+00  8.99D-01  9.97D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.20D+00  1.16D+00
                    CP:  1.40D+00  1.79D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.34D+00
 E= -2905.10355956744     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10355956744     IErMin=19 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 8.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-06-0.112D-04 0.117D-04 0.131D-03 0.147D-03-0.482D-04
 Coeff-Com: -0.549D-03-0.256D-03 0.136D-02 0.190D-02-0.907D-02-0.237D-01
 Coeff-Com: -0.146D-01 0.105D+00 0.566D-01-0.158D+00-0.141D+00 0.233D+00
 Coeff-Com:  0.949D+00
 Coeff:      0.304D-06-0.112D-04 0.117D-04 0.131D-03 0.147D-03-0.482D-04
 Coeff:     -0.549D-03-0.256D-03 0.136D-02 0.190D-02-0.907D-02-0.237D-01
 Coeff:     -0.146D-01 0.105D+00 0.566D-01-0.158D+00-0.141D+00 0.233D+00
 Coeff:      0.949D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=7.15D-06 DE=-1.19D-10 OVMax= 4.50D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.01D+00  1.07D+00  8.99D-01  9.97D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.20D+00  1.16D+00
                    CP:  1.41D+00  1.80D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00  1.52D+00  1.32D+00
 E= -2905.10355956755     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10355956755     IErMin=20 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-08-0.111D-06 0.140D-05-0.666D-05 0.901D-04-0.311D-03
 Coeff-Com:  0.491D-03-0.290D-03-0.378D-04 0.196D-03 0.574D-03-0.355D-02
 Coeff-Com: -0.139D-01-0.126D-01 0.245D-01 0.387D-01-0.334D-01-0.210D+00
 Coeff-Com:  0.200D+00 0.101D+01
 Coeff:     -0.646D-08-0.111D-06 0.140D-05-0.666D-05 0.901D-04-0.311D-03
 Coeff:      0.491D-03-0.290D-03-0.378D-04 0.196D-03 0.574D-03-0.355D-02
 Coeff:     -0.139D-01-0.126D-01 0.245D-01 0.387D-01-0.334D-01-0.210D+00
 Coeff:      0.200D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=3.87D-06 DE=-1.11D-10 OVMax= 1.75D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10355956755     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10355956755     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 6.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05-0.411D-05-0.340D-04-0.668D-04 0.152D-03-0.188D-05
 Coeff-Com:  0.146D-03-0.567D-03-0.549D-03 0.423D-02 0.105D-01 0.514D-02
 Coeff-Com: -0.452D-01-0.219D-01 0.643D-01 0.622D-01-0.934D-01-0.484D+00
 Coeff-Com: -0.695D-01 0.157D+01
 Coeff:      0.227D-05-0.411D-05-0.340D-04-0.668D-04 0.152D-03-0.188D-05
 Coeff:      0.146D-03-0.567D-03-0.549D-03 0.423D-02 0.105D-01 0.514D-02
 Coeff:     -0.452D-01-0.219D-01 0.643D-01 0.622D-01-0.934D-01-0.484D+00
 Coeff:     -0.695D-01 0.157D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=3.26D-06 DE= 0.00D+00 OVMax= 2.83D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00
 E= -2905.10355956765     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10355956765     IErMin=20 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 4.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-06 0.944D-05-0.457D-04 0.143D-03-0.322D-03 0.179D-03
 Coeff-Com:  0.143D-03-0.174D-04-0.704D-03 0.200D-02 0.880D-02 0.937D-02
 Coeff-Com: -0.151D-01-0.275D-01 0.227D-01 0.145D+00-0.143D+00-0.671D+00
 Coeff-Com:  0.267D-01 0.164D+01
 Coeff:      0.255D-06 0.944D-05-0.457D-04 0.143D-03-0.322D-03 0.179D-03
 Coeff:      0.143D-03-0.174D-04-0.704D-03 0.200D-02 0.880D-02 0.937D-02
 Coeff:     -0.151D-01-0.275D-01 0.227D-01 0.145D+00-0.143D+00-0.671D+00
 Coeff:      0.267D-01 0.164D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=4.36D-06 DE=-1.04D-10 OVMax= 3.37D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.55D+00
 E= -2905.10355956761     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 5.65D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10355956765     IErMin=20 ErrMin= 5.65D-08
 ErrMax= 5.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-05 0.772D-05-0.782D-04-0.406D-04 0.243D-04 0.376D-03
 Coeff-Com:  0.202D-03-0.313D-02-0.562D-02 0.130D-02 0.321D-01 0.567D-02
 Coeff-Com: -0.509D-01-0.278D-01 0.121D+00 0.242D+00-0.194D+00-0.961D+00
 Coeff-Com:  0.569D+00 0.127D+01
 Coeff:      0.469D-05 0.772D-05-0.782D-04-0.406D-04 0.243D-04 0.376D-03
 Coeff:      0.202D-03-0.313D-02-0.562D-02 0.130D-02 0.321D-01 0.567D-02
 Coeff:     -0.509D-01-0.278D-01 0.121D+00 0.242D+00-0.194D+00-0.961D+00
 Coeff:      0.569D+00 0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.94D-06 DE= 4.09D-11 OVMax= 2.68D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.81D-09    CP:  1.00D+00  1.69D+00  1.79D+00
 E= -2905.10355956774     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10355956774     IErMin=20 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-04-0.536D-04 0.116D-03-0.812D-04-0.276D-04 0.867D-04
 Coeff-Com: -0.204D-03-0.224D-02-0.435D-02 0.218D-02 0.948D-02 0.196D-02
 Coeff-Com: -0.168D-01-0.438D-01 0.106D+00 0.273D+00-0.180D+00-0.629D+00
 Coeff-Com:  0.189D+00 0.129D+01
 Coeff:      0.249D-04-0.536D-04 0.116D-03-0.812D-04-0.276D-04 0.867D-04
 Coeff:     -0.204D-03-0.224D-02-0.435D-02 0.218D-02 0.948D-02 0.196D-02
 Coeff:     -0.168D-01-0.438D-01 0.106D+00 0.273D+00-0.180D+00-0.629D+00
 Coeff:      0.189D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.37D-09 MaxDP=1.21D-06 DE=-1.26D-10 OVMax= 1.50D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.52D-09    CP:  1.00D+00  1.71D+00  2.15D+00  1.51D+00
 E= -2905.10355956755     Delta-E=        0.000000000183 Rises=F Damp=F
 DIIS: error= 9.76D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10355956774     IErMin=20 ErrMin= 9.76D-09
 ErrMax= 9.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 3.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04-0.201D-06-0.121D-04-0.105D-03-0.790D-05 0.107D-02
 Coeff-Com:  0.153D-02-0.127D-02-0.107D-01-0.294D-03 0.173D-01 0.798D-02
 Coeff-Com: -0.446D-01-0.727D-01 0.868D-01 0.310D+00-0.233D+00-0.431D+00
 Coeff-Com:  0.682D-01 0.130D+01
 Coeff:      0.258D-04-0.201D-06-0.121D-04-0.105D-03-0.790D-05 0.107D-02
 Coeff:      0.153D-02-0.127D-02-0.107D-01-0.294D-03 0.173D-01 0.798D-02
 Coeff:     -0.446D-01-0.727D-01 0.868D-01 0.310D+00-0.233D+00-0.431D+00
 Coeff:      0.682D-01 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.82D-09 MaxDP=1.38D-06 DE= 1.83D-10 OVMax= 7.16D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.62D-09    CP:  1.00D+00  1.70D+00  2.21D+00  1.61D+00  1.73D+00
 E= -2905.10355956761     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 4.26D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10355956774     IErMin=20 ErrMin= 4.26D-09
 ErrMax= 4.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-08 0.133D-05-0.229D-04 0.891D-07 0.304D-03 0.534D-03
 Coeff-Com: -0.174D-03-0.272D-02-0.636D-03 0.421D-02 0.255D-02-0.750D-02
 Coeff-Com: -0.141D-01-0.168D-01 0.372D-01 0.907D-01-0.712D-01-0.284D+00
 Coeff-Com:  0.156D+00 0.111D+01
 Coeff:      0.507D-08 0.133D-05-0.229D-04 0.891D-07 0.304D-03 0.534D-03
 Coeff:     -0.174D-03-0.272D-02-0.636D-03 0.421D-02 0.255D-02-0.750D-02
 Coeff:     -0.141D-01-0.168D-01 0.372D-01 0.907D-01-0.712D-01-0.284D+00
 Coeff:      0.156D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.50D-09 MaxDP=5.55D-07 DE=-6.00D-11 OVMax= 2.37D-07

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10355957     A.U. after   26 cycles
            NFock= 26  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900688505436D+03 PE=-1.122049612607D+04 EE= 3.241642248390D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 11:44:38 2021, MaxMem=  4294967296 cpu:     12716.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10760953D+03


 **** Warning!!: The largest beta MO coefficient is  0.10871686D+03

 Leave Link  801 at Tue Aug  3 11:44:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 11:44:43 2021, MaxMem=  4294967296 cpu:        69.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 11:44:43 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 11:59:28 2021, MaxMem=  4294967296 cpu:     14093.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.33D+01 4.43D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-03 5.57D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.36D-05 5.75D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.96D-07 4.41D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-09 3.65D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.41D-11 3.38D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.24D-15 4.55D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.81D-16 1.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 13:26:49 2021, MaxMem=  4294967296 cpu:     83616.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Aug  3 13:27:14 2021, MaxMem=  4294967296 cpu:       376.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 13:27:14 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 13:37:20 2021, MaxMem=  4294967296 cpu:      9659.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.58733042D-01-4.48053225D+00 9.28765969D-01
 Polarizability= 2.39869226D+02-5.25271692D+00 2.10515442D+02
                 7.54139410D+00-1.99453303D+00 2.00338721D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000017931   -0.000029218    0.000078505
      2        6          -0.000013792    0.000015020    0.000061861
      3        6          -0.000005386   -0.000092165   -0.000018332
      4        1           0.000103158    0.000052491    0.000112233
      5        1          -0.000007302    0.000000463   -0.000013935
      6        1          -0.000015264   -0.000011527   -0.000053029
      7        6          -0.000009693    0.000007218   -0.000005435
      8        1           0.000000503    0.000026529    0.000026163
      9        1          -0.000005560    0.000014362    0.000021780
     10        1           0.000011878    0.000009372    0.000017305
     11        6          -0.000072902    0.000276636   -0.000214282
     12        8          -0.000274331   -0.000270451   -0.000133481
     13        7          -0.000148250    0.000338376   -0.000250397
     14        1          -0.000270682    0.000008553    0.000500361
     15        1           0.000043601   -0.000061347    0.000020215
     16       29          -0.000173796   -0.000156422   -0.000254950
     17        1          -0.000237998    0.000325388   -0.000047724
     18        1          -0.000003402    0.000004624   -0.000000059
     19        1           0.000122418    0.000029136    0.000190461
     20        6          -0.000086020    0.000030017   -0.000134851
     21        6          -0.000249246   -0.000228897   -0.000101371
     22        1           0.000044249   -0.000017042    0.000041803
     23        6          -0.000463048    0.000075925    0.001034291
     24        1           0.000394295   -0.000354737   -0.000186517
     25        8          -0.000522567    0.000140256   -0.000719130
     26        6           0.000183345    0.000122427   -0.000480330
     27        1           0.000024112    0.000037417    0.000065833
     28        7           0.000521363    0.000327063    0.001211819
     29        6          -0.000306700    0.000575636   -0.000617326
     30        8           0.001388198   -0.000886537    0.000030823
     31        1          -0.000047601   -0.000035849    0.000053845
     32        1          -0.000124451    0.000024624   -0.000090598
     33       17           0.000156208    0.000081902    0.000330919
     34        1           0.000014346   -0.000015905   -0.000033543
     35        1          -0.000054771   -0.000054083    0.000009330
     36        8           0.000015735   -0.000063046    0.000065554
     37        1           0.000032920   -0.000126621    0.000023622
     38        1          -0.000512090    0.000007562    0.000737886
     39        1           0.000492173    0.000391605   -0.000811425
     40        1           0.000038413   -0.000518760   -0.000467894
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001388198 RMS     0.000316126
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 13:37:20 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001411374 RMS     0.000229029
 Search for a local minimum.
 Step number   9 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22903D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.79D-04 DEPred=-1.15D-04 R=-4.15D+00
 Trust test=-4.15D+00 RLast= 1.39D+00 DXMaxT set to 3.31D-01
 ITU= -1  1  0  0  0  1  0  0  0
     Eigenvalues ---   -0.00096  -0.00010   0.00040   0.00171   0.00213
     Eigenvalues ---    0.00271   0.00273   0.00293   0.00362   0.00418
     Eigenvalues ---    0.00639   0.01002   0.01122   0.01528   0.01957
     Eigenvalues ---    0.02054   0.02183   0.02365   0.03016   0.03633
     Eigenvalues ---    0.03685   0.03781   0.03861   0.04148   0.04225
     Eigenvalues ---    0.04473   0.04511   0.04543   0.04607   0.04685
     Eigenvalues ---    0.04738   0.04750   0.04794   0.04810   0.04827
     Eigenvalues ---    0.04859   0.04937   0.04993   0.05013   0.05029
     Eigenvalues ---    0.05332   0.05571   0.05827   0.05929   0.06186
     Eigenvalues ---    0.06241   0.07112   0.07880   0.08872   0.09471
     Eigenvalues ---    0.10953   0.12624   0.12648   0.12745   0.12996
     Eigenvalues ---    0.13158   0.13519   0.13581   0.13967   0.14086
     Eigenvalues ---    0.14927   0.15201   0.15299   0.15603   0.16099
     Eigenvalues ---    0.16132   0.16686   0.17044   0.18512   0.19129
     Eigenvalues ---    0.19551   0.19696   0.20667   0.20746   0.24685
     Eigenvalues ---    0.25414   0.26238   0.27113   0.27270   0.30181
     Eigenvalues ---    0.30464   0.30585   0.31665   0.31850   0.33348
     Eigenvalues ---    0.34242   0.34796   0.34835   0.34926   0.34981
     Eigenvalues ---    0.35192   0.35235   0.35294   0.35357   0.35500
     Eigenvalues ---    0.35626   0.35647   0.36026   0.36155   0.36176
     Eigenvalues ---    0.36346   0.36419   0.38635   0.46679   0.46980
     Eigenvalues ---    0.47403   0.47558   0.48736   0.50214   0.55005
     Eigenvalues ---    0.55068   0.76689   0.80130   0.89173
 Eigenvalue     1 is  -9.59D-04 should be greater than     0.000000 Eigenvector:
                          D18       D16       D24       D17       D22
   1                   -0.24389  -0.23492  -0.22948  -0.22504  -0.22052
                          D23       D21       D19       D14       D10
   1                   -0.21064  -0.19731  -0.18835   0.18626   0.18545
 Eigenvalue     2 is  -9.71D-05 should be greater than     0.000000 Eigenvector:
                          D53       D95       D52       D94       D96
   1                    0.22681   0.21350   0.21264   0.20933   0.20867
                          D51       D56       D54      D101      D100
   1                    0.20804  -0.20357  -0.19912   0.19802   0.19386
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.61938777D-04 EMin=-9.58508530D-04
 I=     1 Eig=   -9.59D-04 Dot1=  3.36D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.36D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.07D-06.
 Quintic linear search produced a step of -0.64944.
 Iteration  1 RMS(Cart)=  0.19485702 RMS(Int)=  0.00956760
 Iteration  2 RMS(Cart)=  0.01522495 RMS(Int)=  0.00035903
 Iteration  3 RMS(Cart)=  0.00012868 RMS(Int)=  0.00034233
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00034233
 ITry= 1 IFail=0 DXMaxC= 6.15D-01 DCOld= 1.00D+10 DXMaxT= 3.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91667  -0.00007  -0.00071  -0.00414  -0.00485   2.91182
    R2        2.86430  -0.00035  -0.00079   0.00142   0.00063   2.86492
    R3        2.78883   0.00013  -0.00075  -0.00329  -0.00405   2.78479
    R4        2.05329  -0.00004  -0.00001   0.00202   0.00201   2.05529
    R5        2.88321   0.00008  -0.00022  -0.00292  -0.00313   2.88007
    R6        2.88146   0.00003   0.00019   0.00099   0.00118   2.88264
    R7        2.05605   0.00004   0.00013   0.00056   0.00070   2.05674
    R8        2.05406   0.00006   0.00012  -0.00147  -0.00135   2.05271
    R9        2.04986   0.00001   0.00005   0.00028   0.00033   2.05019
   R10        2.05270  -0.00005  -0.00007   0.00021   0.00014   2.05284
   R11        2.05241   0.00001   0.00001   0.00005   0.00006   2.05247
   R12        2.04671   0.00002   0.00003  -0.00051  -0.00049   2.04622
   R13        2.05121  -0.00002  -0.00002   0.00007   0.00005   2.05126
   R14        2.28067  -0.00032  -0.00050   0.00078   0.00028   2.28094
   R15        2.47141  -0.00002   0.00044  -0.00080  -0.00036   2.47105
   R16        1.90748  -0.00007   0.00011  -0.00004   0.00007   1.90755
   R17        1.90580  -0.00004   0.00005   0.00010   0.00015   1.90595
   R18        3.86763   0.00042  -0.00208  -0.00523  -0.00731   3.86033
   R19        3.92206   0.00010   0.00113   0.00443   0.00613   3.92819
   R20        3.85042   0.00006  -0.01617  -0.01028  -0.02630   3.82411
   R21        4.29794  -0.00008   0.00410   0.00050   0.00460   4.30254
   R22        2.05732  -0.00023  -0.00079   0.00008  -0.00071   2.05661
   R23        2.05127   0.00000   0.00022  -0.00011   0.00012   2.05139
   R24        2.04913   0.00012  -0.00067  -0.00040  -0.00107   2.04805
   R25        2.88010   0.00010   0.00020   0.00028   0.00047   2.88057
   R26        2.05015  -0.00005   0.00013  -0.00002   0.00011   2.05026
   R27        2.88274  -0.00078  -0.00020  -0.00003  -0.00023   2.88251
   R28        2.92551  -0.00096  -0.00191  -0.00007  -0.00199   2.92352
   R29        2.05450   0.00000   0.00011   0.00070   0.00081   2.05531
   R30        2.05224  -0.00031  -0.00042   0.00003  -0.00039   2.05185
   R31        2.04936  -0.00001   0.00012   0.00018   0.00029   2.04966
   R32        2.45038  -0.00081   0.00016  -0.00039  -0.00023   2.45015
   R33        1.81717  -0.00001  -0.00012  -0.00025  -0.00037   1.81680
   R34        2.78786  -0.00066   0.00251  -0.00099   0.00150   2.78936
   R35        2.84613  -0.00047   0.00096  -0.00019   0.00019   2.84631
   R36        2.04765   0.00041   0.00104   0.00055   0.00158   2.04923
   R37        1.90510   0.00029   0.00073  -0.00117  -0.00044   1.90466
   R38        1.90934  -0.00018  -0.00217   0.00009  -0.00208   1.90726
   R39        2.30081  -0.00141  -0.00183   0.00041  -0.00190   2.29891
   R40        1.81487   0.00000  -0.00003   0.00022   0.00019   1.81506
    A1        2.02252  -0.00024   0.00223   0.02552   0.02781   2.05032
    A2        1.95789  -0.00009   0.00115   0.00455   0.00572   1.96361
    A3        1.89638   0.00006   0.00028  -0.00592  -0.00557   1.89081
    A4        1.88725   0.00017  -0.00437  -0.01147  -0.01606   1.87119
    A5        1.82557   0.00010   0.00094  -0.00962  -0.00878   1.81679
    A6        1.86348   0.00003  -0.00038  -0.00634  -0.00682   1.85666
    A7        1.96833  -0.00010   0.00091   0.00560   0.00651   1.97484
    A8        1.97397   0.00004  -0.00090   0.00134   0.00043   1.97440
    A9        1.81341   0.00000   0.00025  -0.00238  -0.00212   1.81129
   A10        1.94771   0.00005  -0.00009   0.00043   0.00032   1.94803
   A11        1.88586   0.00002  -0.00039  -0.00344  -0.00383   1.88203
   A12        1.86422   0.00000   0.00021  -0.00259  -0.00238   1.86184
   A13        1.96884   0.00001   0.00012  -0.00286  -0.00275   1.96609
   A14        1.91580   0.00001  -0.00007  -0.00158  -0.00166   1.91414
   A15        1.94197  -0.00002   0.00010   0.00411   0.00420   1.94617
   A16        1.86850   0.00004  -0.00027  -0.00547  -0.00576   1.86274
   A17        1.88631  -0.00003  -0.00001   0.00551   0.00550   1.89181
   A18        1.87880   0.00000   0.00012   0.00013   0.00025   1.87906
   A19        1.94098   0.00001   0.00014   0.00125   0.00138   1.94236
   A20        1.95317   0.00000  -0.00027   0.00115   0.00087   1.95404
   A21        1.90744   0.00000   0.00029  -0.00153  -0.00124   1.90620
   A22        1.89170  -0.00002  -0.00013   0.00008  -0.00004   1.89166
   A23        1.88192   0.00001   0.00004  -0.00107  -0.00103   1.88089
   A24        1.88649   0.00000  -0.00006   0.00002  -0.00004   1.88645
   A25        2.15109  -0.00016  -0.00237  -0.00863  -0.01102   2.14006
   A26        1.98881   0.00021   0.00187   0.00807   0.00992   1.99873
   A27        2.14232  -0.00004   0.00054  -0.00002   0.00050   2.14281
   A28        1.91614  -0.00056  -0.00301   0.00018  -0.00279   1.91336
   A29        1.89507  -0.00012   0.00184  -0.00005   0.00198   1.89704
   A30        1.97582   0.00081  -0.00197  -0.01256  -0.01446   1.96136
   A31        1.84752   0.00023   0.00176   0.00491   0.00651   1.85403
   A32        1.95060  -0.00014  -0.00560   0.01109   0.00538   1.95599
   A33        1.87286  -0.00025   0.00768  -0.00275   0.00484   1.87770
   A34        1.69029   0.00027  -0.00390   0.01558   0.01204   1.70233
   A35        1.60619  -0.00003   0.00577  -0.01149  -0.00450   1.60169
   A36        1.37641  -0.00025   0.00920  -0.00204   0.00744   1.38385
   A37        2.81245  -0.00018  -0.03271   0.01472  -0.01758   2.79488
   A38        1.63751  -0.00002  -0.00143  -0.01154  -0.01596   1.62155
   A39        1.89059  -0.00011   0.00007  -0.00122  -0.00115   1.88944
   A40        1.94729  -0.00008  -0.00107   0.00044  -0.00063   1.94666
   A41        1.88488  -0.00002  -0.00070  -0.00016  -0.00086   1.88402
   A42        1.95234   0.00019   0.00159   0.00215   0.00374   1.95607
   A43        1.88209  -0.00007   0.00092   0.00008   0.00100   1.88309
   A44        1.90436   0.00008  -0.00080  -0.00138  -0.00218   1.90218
   A45        1.86926   0.00002  -0.00080  -0.00175  -0.00253   1.86673
   A46        1.89150  -0.00006   0.00152  -0.00316  -0.00165   1.88985
   A47        1.80999   0.00017   0.00064  -0.00231  -0.00168   1.80831
   A48        1.94264   0.00034   0.00132   0.00286   0.00418   1.94683
   A49        1.95509  -0.00010   0.00753   0.00256   0.01010   1.96519
   A50        1.98570  -0.00037  -0.00997   0.00093  -0.00907   1.97663
   A51        1.94736  -0.00001  -0.00139   0.00355   0.00216   1.94953
   A52        1.96838  -0.00005   0.00121  -0.00394  -0.00273   1.96565
   A53        1.90799   0.00010   0.00189  -0.00133   0.00056   1.90855
   A54        1.88797   0.00017  -0.00064   0.00355   0.00292   1.89088
   A55        1.87577  -0.00001  -0.00020   0.00018  -0.00002   1.87574
   A56        1.87267  -0.00020  -0.00095  -0.00203  -0.00298   1.86969
   A57        1.93335  -0.00003  -0.00066  -0.00119  -0.00184   1.93151
   A58        1.94787   0.00008   0.00281   0.00011   0.00268   1.95056
   A59        1.97374  -0.00049   0.00405   0.01045   0.01449   1.98823
   A60        1.87671   0.00027   0.00631  -0.00417   0.00230   1.87900
   A61        1.85022   0.00016   0.01077  -0.00142   0.00965   1.85986
   A62        1.93153  -0.00020  -0.01195   0.00073  -0.01134   1.92018
   A63        1.88343   0.00016  -0.01339  -0.00582  -0.01943   1.86401
   A64        1.95395  -0.00007   0.01387   0.00353   0.01987   1.97382
   A65        2.01742   0.00000  -0.05954   0.00614  -0.05433   1.96309
   A66        1.81491   0.00006   0.04635  -0.01024   0.03563   1.85054
   A67        1.91620  -0.00003   0.00051  -0.00143  -0.00098   1.91522
   A68        1.90850   0.00000   0.00018   0.00133   0.00163   1.91013
   A69        1.84449   0.00005   0.00092  -0.00016   0.00038   1.84488
   A70        2.01431   0.00020  -0.00231   0.00100  -0.00155   2.01277
   A71        2.14214  -0.00037  -0.00423  -0.00260  -0.00707   2.13507
   A72        2.12672   0.00017   0.00654   0.00163   0.00858   2.13530
   A73        2.02677   0.00017   0.00660   0.00418   0.01234   2.03911
   A74        1.91874  -0.00006  -0.00038  -0.00100  -0.00138   1.91736
   A75        3.06670   0.00002   0.00530   0.01353   0.01948   3.08618
   A76        3.24671  -0.00010   0.01900  -0.02920  -0.01025   3.23646
    D1       -0.87375   0.00002  -0.00160  -0.06558  -0.06726  -0.94101
    D2        1.35699   0.00003  -0.00171  -0.05897  -0.06075   1.29624
    D3       -2.91147   0.00005  -0.00174  -0.06280  -0.06462  -2.97609
    D4        1.30516  -0.00002  -0.00481  -0.05624  -0.06097   1.24419
    D5       -2.74729  -0.00001  -0.00492  -0.04963  -0.05446  -2.80175
    D6       -0.73256   0.00001  -0.00495  -0.05347  -0.05833  -0.79089
    D7       -2.92192   0.00000  -0.00442  -0.06513  -0.06955  -2.99148
    D8       -0.69118   0.00001  -0.00452  -0.05852  -0.06305  -0.75423
    D9        1.32355   0.00003  -0.00455  -0.06236  -0.06691   1.25663
   D10        2.38129  -0.00020   0.01045   0.11127   0.12168   2.50297
   D11       -0.80650   0.00006   0.01163   0.09738   0.10899  -0.69751
   D12        0.16651  -0.00004   0.01090   0.09514   0.10612   0.27263
   D13       -3.02128   0.00022   0.01208   0.08125   0.09343  -2.92785
   D14       -1.81472  -0.00019   0.01275   0.11176   0.12444  -1.69028
   D15        1.28067   0.00007   0.01393   0.09786   0.11175   1.39242
   D16       -0.57727   0.00008  -0.04085  -0.14095  -0.18175  -0.75902
   D17        1.43497  -0.00002  -0.03937  -0.13503  -0.17440   1.26057
   D18       -2.77039   0.00009  -0.02971  -0.14633  -0.17598  -2.94637
   D19        1.67446  -0.00017  -0.04051  -0.11301  -0.15358   1.52088
   D20       -2.59649  -0.00026  -0.03903  -0.10708  -0.14622  -2.74271
   D21       -0.51866  -0.00015  -0.02937  -0.11839  -0.14780  -0.66647
   D22       -2.65284   0.00004  -0.04161  -0.13231  -0.17387  -2.82671
   D23       -0.64060  -0.00006  -0.04012  -0.12639  -0.16652  -0.80712
   D24        1.43723   0.00005  -0.03046  -0.13769  -0.16810   1.26913
   D25       -0.92546   0.00009   0.00115  -0.05856  -0.05740  -0.98286
   D26       -3.00747   0.00003   0.00146  -0.04871  -0.04725  -3.05472
   D27        1.19792   0.00004   0.00129  -0.05043  -0.04913   1.14879
   D28        3.11327   0.00009   0.00169  -0.06548  -0.06380   3.04947
   D29        1.03125   0.00002   0.00200  -0.05564  -0.05365   0.97761
   D30       -1.04655   0.00003   0.00183  -0.05735  -0.05552  -1.10207
   D31        1.06878   0.00005   0.00172  -0.06047  -0.05876   1.01002
   D32       -1.01324  -0.00001   0.00203  -0.05063  -0.04861  -1.06184
   D33       -3.09104   0.00000   0.00186  -0.05234  -0.05048  -3.14152
   D34        0.90585   0.00002   0.00035  -0.01974  -0.01939   0.88646
   D35       -1.21268   0.00003   0.00060  -0.02153  -0.02092  -1.23361
   D36        2.98154   0.00004   0.00066  -0.02127  -0.02060   2.96094
   D37       -3.13588  -0.00005   0.00077  -0.01053  -0.00976   3.13755
   D38        1.02878  -0.00004   0.00103  -0.01232  -0.01130   1.01748
   D39       -1.06019  -0.00003   0.00109  -0.01205  -0.01097  -1.07116
   D40       -1.07834   0.00000   0.00038  -0.01602  -0.01564  -1.09399
   D41        3.08631   0.00001   0.00064  -0.01782  -0.01718   3.06913
   D42        0.99735   0.00001   0.00070  -0.01755  -0.01685   0.98049
   D43       -3.08704  -0.00023  -0.00087   0.01792   0.01708  -3.06996
   D44        0.00861   0.00003   0.00022   0.00384   0.00403   0.01264
   D45        2.09977   0.00000   0.07044   0.02423   0.09422   2.19399
   D46       -1.33279  -0.00008   0.03487   0.04295   0.07815  -1.25465
   D47       -0.07477   0.00022   0.08034   0.02496   0.10491   0.03014
   D48        2.77586   0.00015   0.04478   0.04368   0.08883   2.86468
   D49       -2.09284   0.00017   0.07672   0.01472   0.09119  -2.00164
   D50        0.75779   0.00009   0.04116   0.03344   0.07511   0.83290
   D51        2.22908  -0.00025  -0.01648   0.04437   0.02816   2.25725
   D52        0.09907  -0.00001  -0.00294   0.03438   0.03167   0.13074
   D53       -1.93695  -0.00003  -0.00884   0.02985   0.02042  -1.91654
   D54        2.91399   0.00033   0.14973  -0.02588   0.12373   3.03773
   D55        0.70246   0.00043   0.18582  -0.03232   0.15352   0.85598
   D56       -1.31076   0.00033   0.18754  -0.02857   0.15851  -1.15225
   D57       -0.33271   0.00043   0.13073   0.00332   0.13398  -0.19873
   D58       -2.54425   0.00053   0.16682  -0.00312   0.16376  -2.38048
   D59        1.72572   0.00043   0.16854   0.00063   0.16875   1.89447
   D60        0.86319  -0.00018   0.18993  -0.06236   0.12816   0.99135
   D61       -1.34834  -0.00008   0.22603  -0.06879   0.15795  -1.19040
   D62        2.92163  -0.00018   0.22774  -0.06505   0.16294   3.08456
   D63        0.16406  -0.00023  -0.08364   0.01154  -0.07187   0.09218
   D64       -2.67132  -0.00014  -0.04585  -0.01051  -0.05669  -2.72802
   D65       -1.08515   0.00000   0.00037  -0.01770  -0.01733  -1.10248
   D66        3.13342  -0.00013  -0.00173  -0.01442  -0.01613   3.11729
   D67        0.88823   0.00017   0.00452  -0.02016  -0.01566   0.87257
   D68        3.07704   0.00007  -0.00008  -0.01797  -0.01805   3.05899
   D69        1.01242  -0.00006  -0.00217  -0.01469  -0.01685   0.99557
   D70       -1.23277   0.00023   0.00407  -0.02043  -0.01638  -1.24914
   D71        0.99611  -0.00002  -0.00168  -0.01851  -0.02019   0.97592
   D72       -1.06850  -0.00015  -0.00378  -0.01523  -0.01899  -1.08749
   D73        2.96949   0.00015   0.00247  -0.02097  -0.01852   2.95097
   D74       -3.11744  -0.00010  -0.01169  -0.05040  -0.06209   3.10366
   D75        1.03657  -0.00028  -0.01071  -0.05481  -0.06551   0.97106
   D76       -1.04509  -0.00005  -0.01157  -0.04885  -0.06041  -1.10550
   D77       -1.06625   0.00009  -0.01096  -0.05281  -0.06376  -1.13002
   D78        3.08776  -0.00009  -0.00998  -0.05722  -0.06719   3.02057
   D79        1.00610   0.00013  -0.01084  -0.05126  -0.06209   0.94401
   D80        1.16249  -0.00006  -0.00780  -0.04607  -0.05388   1.10861
   D81       -0.96668  -0.00024  -0.00682  -0.05047  -0.05731  -1.02399
   D82       -3.04834  -0.00002  -0.00769  -0.04451  -0.05221  -3.10056
   D83       -0.94561   0.00010   0.04137  -0.04779  -0.00624  -0.95185
   D84       -3.02997   0.00017   0.02242  -0.05331  -0.03109  -3.06106
   D85        1.17577   0.00008   0.03244  -0.04957  -0.01713   1.15864
   D86       -2.95548   0.00003   0.03844  -0.04562  -0.00698  -2.96246
   D87        1.24335   0.00010   0.01950  -0.05113  -0.03183   1.21152
   D88       -0.83410   0.00001   0.02952  -0.04740  -0.01787  -0.85197
   D89        1.10540  -0.00005   0.03861  -0.05257  -0.01376   1.09163
   D90       -0.97896   0.00002   0.01966  -0.05808  -0.03861  -1.01757
   D91       -3.05640  -0.00006   0.02968  -0.05434  -0.02466  -3.08106
   D92        3.11271   0.00007   0.01614   0.00971   0.02586   3.13857
   D93       -0.02383   0.00005   0.00843   0.00167   0.01008  -0.01375
   D94       -1.73782  -0.00001  -0.16433  -0.02725  -0.19143  -1.92925
   D95        0.52743  -0.00009  -0.23219  -0.01733  -0.24926   0.27817
   D96        2.54362  -0.00004  -0.23069  -0.01757  -0.24843   2.29519
   D97        0.41823  -0.00045  -0.15017  -0.01522  -0.16517   0.25306
   D98        2.68348  -0.00053  -0.21802  -0.00531  -0.22299   2.46048
   D99       -1.58352  -0.00049  -0.21652  -0.00555  -0.22216  -1.80568
   D100       2.45605  -0.00027  -0.16610  -0.02255  -0.18850   2.26755
   D101      -1.56189  -0.00035  -0.23396  -0.01263  -0.24632  -1.80821
   D102       0.45430  -0.00031  -0.23246  -0.01287  -0.24549   0.20881
   D103      -1.31531   0.00014   0.09780   0.02504   0.12283  -1.19249
   D104       1.82128   0.00015   0.10548   0.03298   0.13856   1.95983
   D105       2.82816   0.00023   0.08407   0.01947   0.10342   2.93158
   D106      -0.31844   0.00024   0.09175   0.02741   0.11915  -0.19928
   D107       0.75824   0.00029   0.09915   0.02229   0.12133   0.87958
   D108      -2.38835   0.00030   0.10683   0.03023   0.13706  -2.25129
   D109      -3.09947   0.00003   0.02552  -0.01716   0.00812  -3.09135
   D110       0.04749   0.00002   0.01728  -0.02570  -0.00872   0.03877
         Item               Value     Threshold  Converged?
 Maximum Force            0.001411     0.000450     NO 
 RMS     Force            0.000229     0.000300     YES
 Maximum Displacement     0.614789     0.001800     NO 
 RMS     Displacement     0.194973     0.001200     NO 
 Predicted change in Energy=-1.025061D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 13:37:25 2021, MaxMem=  4294967296 cpu:        78.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.681726   -0.119586   -0.334460
      2          6           0       -3.880754   -0.992823   -0.751668
      3          6           0       -3.794677   -2.420192   -0.224416
      4          1           0       -2.879153   -2.922243   -0.523914
      5          1           0       -4.616593   -3.006453   -0.621643
      6          1           0       -3.862722   -2.449203    0.859380
      7          6           0       -5.227977   -0.354631   -0.428211
      8          1           0       -5.282101    0.663466   -0.802654
      9          1           0       -5.422661   -0.337594    0.636821
     10          1           0       -6.017779   -0.925727   -0.906047
     11          6           0       -2.356780   -0.037975    1.144108
     12          8           0       -1.224777    0.016871    1.559394
     13          7           0       -1.440070   -0.495036   -1.033717
     14          1           0       -1.352976   -1.500503   -1.053769
     15          1           0       -1.508441   -0.198806   -1.995389
     16         29           0        0.208426    0.402253   -0.227271
     17          1           0        3.532210   -2.438304   -0.726342
     18          1           0        5.259389   -1.926333    0.984688
     19          1           0        5.505482   -0.346069    0.255068
     20          6           0        5.171587   -1.359141    0.063275
     21          6           0        3.749991   -1.399586   -0.485379
     22          1           0        3.788287    0.483461   -1.575848
     23          6           0        3.618445   -0.574632   -1.761647
     24          1           0        2.646957   -0.687035   -2.233363
     25          8           0        3.760278    0.765283    1.679713
     26          6           0        2.689839   -1.043937    0.583730
     27          1           0        5.843924   -1.799351   -0.665627
     28          7           0        1.319915   -1.321755    0.109495
     29          6           0        2.712257    0.400815    1.008978
     30          8           0        1.805065    1.169276    0.751254
     31          1           0        3.706560    1.696236    1.913698
     32          1           0        4.362093   -0.902621   -2.479864
     33         17           0       -0.396713    2.429759   -1.068030
     34          1           0       -3.806839   -1.033314   -1.836782
     35          1           0       -2.893324    0.909341   -0.616315
     36          8           0       -3.402088    0.037986    1.926051
     37          1           0       -3.120330    0.150891    2.837316
     38          1           0        2.903445   -1.634265    1.467940
     39          1           0        1.354986   -1.921794   -0.699572
     40          1           0        0.819542   -1.842652    0.814430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.540868   0.000000
     3  C    2.558038   1.524069   0.000000
     4  H    2.815983   2.185804   1.086250   0.000000
     5  H    3.487146   2.147806   1.084913   1.742222   0.000000
     6  H    2.871781   2.171829   1.086318   1.762010   1.752791
     7  C    2.558794   1.525425   2.522384   3.481202   2.728253
     8  H    2.755780   2.170176   3.472136   4.325409   3.734162
     9  H    2.916100   2.175938   2.780158   3.807513   3.058805
    10  H    3.479343   2.143644   2.764097   3.739395   2.524605
    11  C    1.516052   2.613082   3.100865   3.372562   4.127528
    12  O    2.393325   3.662609   3.965557   3.964282   5.040023
    13  N    1.473646   2.506847   3.147279   2.867437   4.070297
    14  H    2.046928   2.595894   2.737801   2.152048   3.620195
    15  H    2.035082   2.793774   3.646611   3.385439   4.408023
    16  Cu   2.938840   4.352312   4.898064   4.546803   5.920778
    17  H    6.644022   7.552622   7.344081   6.432788   8.169256
    18  H    8.250199   9.350326   9.147783   8.336881  10.063895
    19  H    8.211530   9.462201   9.540694   8.805998  10.502508
    20  C    7.960478   9.096329   9.033409   8.222074   9.949433
    21  C    6.559585   7.646217   7.617857   6.801876   8.520581
    22  H    6.615571   7.853208   8.231580   7.560433   9.150520
    23  C    6.475808   7.578452   7.792532   7.018693   8.661941
    24  H    5.685305   6.700742   6.966659   6.201311   7.793362
    25  O    6.807298   8.209015   8.417262   7.907962   9.470702
    26  C    5.527315   6.705117   6.678033   5.980685   7.660832
    27  H    8.695861   9.758446   9.668647   8.796195  10.530026
    28  N    4.201838   5.281739   5.241862   4.538166   6.214089
    29  C    5.583072   6.964905   7.198578   6.682540   8.245025
    30  O    4.792831   6.265939   6.722598   6.348896   7.781982
    31  H    7.011535   8.479537   8.819584   8.404994   9.890304
    32  H    7.404815   8.422549   8.597846   7.767900   9.407226
    33  Cl   3.501224   4.894149   5.981627   5.924736   6.896307
    34  H    2.087522   1.088382   2.126805   2.480378   2.454697
    35  H    1.087615   2.147456   3.471571   3.832724   4.278215
    36  O    2.377743   2.908929   3.289570   3.877983   4.151430
    37  H    3.213362   3.842803   4.054555   4.560723   4.916505
    38  H    6.061108   7.166831   6.953171   6.250185   7.924659
    39  H    4.435798   5.317770   5.195498   4.354273   6.069787
    40  H    4.067897   5.026694   4.764847   4.078852   5.741803
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.812302   0.000000
     8  H    3.803380   1.086120   0.000000
     9  H    2.634736   1.082814   1.758967   0.000000
    10  H    3.175214   1.085479   1.754265   1.755137   0.000000
    11  C    2.857088   3.288804   3.583211   3.121977   4.288840
    12  O    3.678356   4.484886   4.739117   4.312658   5.471724
    13  N    3.643052   3.838566   4.019542   4.321634   4.599697
    14  H    3.295299   4.089006   4.492643   4.557717   4.702401
    15  H    4.330893   4.039217   4.050511   4.718995   4.695659
    16  Cu   5.087815   5.492515   5.526769   5.744839   6.402335
    17  H    7.563045   9.009520   9.344457   9.298436   9.670702
    18  H    9.137943  10.698195  11.001120  10.805151  11.478267
    19  H    9.620375  10.755189  10.886224  10.934813  11.596109
    20  C    9.134591  10.459518  10.682713  10.658827  11.239633
    21  C    7.801504   9.038756   9.270142   9.301866   9.788301
    22  H    8.548029   9.127567   9.105063   9.508502   9.929420
    23  C    8.145653   8.949058   9.037271   9.356839   9.680503
    24  H    7.419314   8.086016   8.169501   8.571978   8.769059
    25  O    8.313603   9.299800   9.377480   9.307542  10.254564
    26  C    6.707221   8.011927   8.269771   8.143366   8.834932
    27  H    9.847179  11.168284  11.396169  11.435430  11.896261
    28  N    5.356603   6.640734   6.954116   6.834397   7.418216
    29  C    7.167659   8.104537   8.201265   8.176835   9.035517
    30  O    6.725243   7.292264   7.273128   7.384022   8.266352
    31  H    8.694267   9.461318   9.446756   9.439786  10.458892
    32  H    9.010552   9.822373   9.913432  10.284668  10.498533
    33  Cl   6.287480   5.612780   5.201656   5.985392   6.548428
    34  H    3.045842   2.112892   2.474849   3.035395   2.401271
    35  H    3.794368   2.661505   2.408616   3.085894   3.635057
    36  O    2.745192   3.005091   3.372166   2.426085   3.973835
    37  H    3.350204   3.919362   4.264430   3.222037   4.854594
    38  H    6.842184   8.447063   8.799904   8.467358   9.258838
    39  H    5.471103   6.772373   7.123560   7.087464   7.442610
    40  H    4.721602   6.350657   6.791585   6.423538   7.109835
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207022   0.000000
    13  N    2.406695   2.651910   0.000000
    14  H    2.824407   3.024480   1.009431   0.000000
    15  H    3.256069   3.572599   1.008583   1.614073   0.000000
    16  Cu   2.941898   2.322663   2.042797   2.596450   2.536758
    17  H    6.628753   5.820773   5.347368   4.985150   5.659858
    18  H    7.848397   6.793433   7.141801   6.932533   7.593992
    19  H    7.918364   6.865084   7.065682   7.077021   7.367588
    20  C    7.719455   6.711576   6.757520   6.621004   7.085707
    21  C    6.465436   5.561993   5.296756   5.135516   5.601170
    22  H    6.740320   5.931126   5.346689   5.535455   5.356942
    23  C    6.665938   5.902202   5.111242   5.106208   5.145954
    24  H    6.071736   5.465420   4.263778   4.248840   4.190743
    25  O    6.192778   5.042357   5.999561   6.225036   6.495786
    26  C    5.176326   4.171505   4.469181   4.385683   4.999165
    27  H    8.580742   7.629936   7.409001   7.213552   7.641157
    28  N    4.029467   3.220184   3.099664   2.920528   3.700155
    29  C    5.089787   3.993821   4.713488   4.939236   5.215367
    30  O    4.351177   3.340819   4.060414   4.512100   4.516084
    31  H    6.353255   5.221482   6.322715   6.680113   6.787369
    32  H    7.682711   6.955156   5.993544   5.920577   5.932389
    33  Cl   3.850341   3.662113   3.105511   4.044948   3.000882
    34  H    3.461080   4.393625   2.556609   2.617788   2.450346
    35  H    2.069874   2.883446   2.063600   2.893334   2.246717
    36  O    1.307622   2.208069   3.590801   3.930030   4.361154
    37  H    1.866985   2.290014   4.269120   4.581613   5.106419
    38  H    5.506630   4.447115   5.140258   4.949144   5.789639
    39  H    4.552487   3.939103   3.155888   2.763331   3.584277
    40  H    3.668047   2.862174   3.215208   2.885666   4.002101
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.400611   0.000000
    18  H    5.692397   2.484528   0.000000
    19  H    5.371354   3.038818   1.757880   0.000000
    20  C    5.274456   2.115572   1.085549   1.083783   0.000000
    21  C    3.981950   1.088313   2.171829   2.177133   1.524333
    22  H    3.826312   3.053514   3.811507   2.643696   2.827618
    23  C    3.864822   2.133675   3.473060   2.771333   2.521516
    24  H    3.340268   2.474213   4.326258   3.805222   3.478509
    25  O    4.047720   4.012989   3.158352   2.512062   3.019576
    26  C    2.984393   2.090487   2.746265   2.919398   2.555249
    27  H    6.066140   2.399160   1.755376   1.753354   1.084952
    28  N    2.078707   2.615254   4.080555   4.300247   3.852130
    29  C    2.792397   3.426989   3.450230   2.988030   3.168612
    30  O    2.023634   4.263913   4.644312   4.029337   4.266108
    31  H    4.300591   4.908628   4.049363   3.187191   3.860790
    32  H    4.902022   2.474241   3.722397   3.016113   2.707627
    33  Cl   2.276807   6.265080   7.428370   6.655203   6.829464
    34  H    4.557820   7.554384   9.537015   9.569089   9.183055
    35  H    3.166914   7.246124   8.779008   8.536704   8.405393
    36  O    4.219632   7.826346   8.931175   9.071080   8.884244
    37  H    4.531610   7.978714   8.829880   9.017739   8.873070
    38  H    3.779454   2.420061   2.422666   3.146603   2.682023
    39  H    2.634172   2.237812   4.252190   4.541021   3.932551
    40  H    2.549157   3.176058   4.443898   4.950827   4.442782
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.176340   0.000000
    23  C    1.525357   1.087625   0.000000
    24  H    2.186289   1.762107   1.085790   0.000000
    25  O    3.061762   3.267857   3.695734   4.319824   0.000000
    26  C    1.547062   2.864142   2.565804   2.839935   2.370716
    27  H    2.139359   3.203963   2.766578   3.730367   4.052105
    28  N    2.503038   3.491711   3.056568   2.766387   3.574448
    29  C    2.559578   2.801070   3.073928   3.420593   1.296561
    30  O    3.451239   3.133515   3.555873   3.614224   2.201841
    31  H    3.916832   3.695191   4.321200   4.899067   0.961410
    32  H    2.144671   1.751491   1.084631   1.746119   4.521744
    33  Cl   5.674374   4.643295   5.062506   4.509583   5.253680
    34  H    7.685449   7.749492   7.439817   6.475235   8.535921
    35  H    7.034339   6.763579   6.776216   5.988153   7.040094
    36  O    7.683348   8.010196   7.953761   7.376810   7.203411
    37  H    7.787528   8.204609   8.190722   7.724992   7.004305
    38  H    2.141768   3.812133   3.473367   3.829187   2.556724
    39  H    2.460616   3.531864   2.840088   2.355065   4.320511
    40  H    3.236254   4.465163   4.009727   3.736835   4.024670
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475600   0.000000
    28  N    1.476067   4.614712   0.000000
    29  C    1.506203   4.177604   2.390592   0.000000
    30  O    2.389394   5.208904   2.617720   1.216532   0.000000
    31  H    3.211088   4.841526   4.249646   1.866888   2.290119
    32  H    3.493138   2.508267   4.016877   4.073441   4.612079
    33  Cl   4.931702   7.549361   4.290366   4.253971   3.121929
    34  H    6.932952   9.751699   5.491339   7.256286   6.560701
    35  H    6.035488   9.147620   4.822445   5.858559   4.900273
    36  O    6.331190   9.776571   5.238901   6.193374   5.456593
    37  H    6.345418   9.819975   5.415299   6.117544   5.445023
    38  H    1.084408   3.636727   2.109644   2.094935   3.095144
    39  H    2.049227   4.490736   1.007903   3.186823   3.444152
    40  H    2.046749   5.238021   1.009277   2.941660   3.169693
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.146569   0.000000
    33  Cl   5.124998   5.978652   0.000000
    34  H    8.829932   8.195248   4.920652   0.000000
    35  H    7.111866   7.706951   2.957834   2.469403   0.000000
    36  O    7.299508   8.976600   4.870049   3.933245   2.735275
    37  H    7.060282   9.239532   5.278546   4.870403   3.543212
    38  H    3.454842   4.271781   5.817085   7.504014   6.664576
    39  H    5.044723   3.640171   4.705340   5.359765   5.105917
    40  H    4.697551   4.928052   4.824565   5.393269   4.837961
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960489   0.000000
    38  H    6.539574   6.430228   0.000000
    39  H    5.776192   6.069106   2.679274   0.000000
    40  H    4.753384   4.856837   2.193889   1.607846   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.714296   -0.013693   -0.313833
      2          6           0       -3.928736   -0.876115   -0.708345
      3          6           0       -3.853794   -2.299275   -0.168175
      4          1           0       -2.948071   -2.815411   -0.473472
      5          1           0       -4.687444   -2.879198   -0.549952
      6          1           0       -3.909321   -2.316979    0.916578
      7          6           0       -5.264154   -0.218318   -0.375354
      8          1           0       -5.310317    0.796703   -0.759097
      9          1           0       -5.445963   -0.188603    0.691674
     10          1           0       -6.066467   -0.784251   -0.838256
     11          6           0       -2.370857    0.078194    1.159944
     12          8           0       -1.233421    0.123130    1.561345
     13          7           0       -1.485691   -0.411113   -1.023915
     14          1           0       -1.411090   -1.417721   -1.035132
     15          1           0       -1.561857   -0.123367   -1.987575
     16         29           0        0.183064    0.473592   -0.245727
     17          1           0        3.465856   -2.412292   -0.755944
     18          1           0        5.219325   -1.905088    0.929574
     19          1           0        5.475967   -0.335089    0.181657
     20          6           0        5.127507   -1.345785    0.003741
     21          6           0        3.699113   -1.374051   -0.527751
     22          1           0        3.747392    0.497764   -1.637001
     23          6           0        3.562486   -0.559907   -1.810410
     24          1           0        2.584171   -0.664911   -2.269556
     25          8           0        3.761454    0.811337    1.615746
     26          6           0        2.656133   -0.995089    0.550202
     27          1           0        5.785737   -1.801246   -0.728660
     28          7           0        1.277397   -1.260615    0.094841
     29          6           0        2.701187    0.453319    0.960974
     30          8           0        1.800425    1.230347    0.706406
     31          1           0        3.721857    1.745097    1.841209
     32          1           0        4.293509   -0.903933   -2.534065
     33         17           0       -0.407277    2.500169   -1.099153
     34          1           0       -3.868202   -0.927990   -1.793803
     35          1           0       -2.916680    1.014986   -0.603255
     36          8           0       -3.405809    0.174545    1.953333
     37          1           0       -3.111902    0.292775    2.860074
     38          1           0        2.873013   -1.579430    1.437586
     39          1           0        1.295554   -1.868825   -0.708662
     40          1           0        0.779119   -1.768489    0.810678
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6186550      0.1749848      0.1665441
 Leave Link  202 at Tue Aug  3 13:37:26 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2160.1959805690 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    368.307 Ang**2
 GePol: Cavity volume                                =    400.354 Ang**3
 Leave Link  301 at Tue Aug  3 13:37:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.72D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 13:37:27 2021, MaxMem=  4294967296 cpu:        23.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 13:37:28 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999606    0.027654   -0.003632    0.003023 Ang=   3.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.003046   -0.000428   -0.004344 Ang=   0.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.51D-01
 Max alpha theta=  5.141 degrees.
 Max  beta theta=  5.155 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Tue Aug  3 13:37:30 2021, MaxMem=  4294967296 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    328.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.83D-15 for   2491   1168.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2739.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.34D-13 for   1684   1665.
 E= -2905.04336566670    
 DIIS: error= 3.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.04336566670     IErMin= 1 ErrMin= 3.88D-03
 ErrMax= 3.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.58D-01
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.033 Goal=   None    Shift=    0.000
 Gap=   324.090 Goal=   None    Shift=    0.000
 GapD=  105.033 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.38D-03 MaxDP=4.66D-01              OVMax= 3.43D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.22D-03    CP:  1.03D+00
 E= -2905.10125423746     Delta-E=       -0.057888570756 Rises=F Damp=F
 DIIS: error= 6.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10125423746     IErMin= 2 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 1.58D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com: -0.944D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.938D-01 0.109D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.26D-04 MaxDP=2.88D-02 DE=-5.79D-02 OVMax= 9.78D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.31D-04    CP:  1.03D+00  1.08D+00
 E= -2905.10295519044     Delta-E=       -0.001700952977 Rises=F Damp=F
 DIIS: error= 6.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10295519044     IErMin= 3 ErrMin= 6.32D-04
 ErrMax= 6.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 4.69D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
 Coeff-Com: -0.640D-01 0.533D+00 0.531D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.636D-01 0.529D+00 0.534D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.78D-04 MaxDP=1.62D-01 DE=-1.70D-03 OVMax= 4.75D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.90D-04    CP:  1.02D+00  1.06D+00  6.87D-01
 E= -2905.10344220066     Delta-E=       -0.000487010220 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10344220066     IErMin= 4 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 3.06D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com: -0.100D-01 0.342D-01 0.198D+00 0.778D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.100D-01 0.341D-01 0.198D+00 0.778D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=5.24D-03 DE=-4.87D-04 OVMax= 2.44D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  1.02D+00  1.06D+00  7.43D-01  1.02D+00
 E= -2905.10348476809     Delta-E=       -0.000042567433 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10348476809     IErMin= 5 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 2.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com:  0.255D-02-0.517D-01 0.481D-01 0.464D+00 0.537D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.254D-02-0.516D-01 0.480D-01 0.463D+00 0.538D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.45D-05 MaxDP=9.10D-03 DE=-4.26D-05 OVMax= 1.67D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.02D+00  1.06D+00  7.73D-01  9.84D-01  9.54D-01
 E= -2905.10350258811     Delta-E=       -0.000017820015 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10350258811     IErMin= 6 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 9.10D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com:  0.185D-02-0.224D-01-0.743D-03 0.944D-01 0.210D+00 0.717D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.185D-02-0.223D-01-0.741D-03 0.942D-01 0.209D+00 0.718D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=4.89D-03 DE=-1.78D-05 OVMax= 1.88D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.77D-06    CP:  1.02D+00  1.06D+00  7.76D-01  9.99D-01  9.04D-01
                    CP:  1.13D+00
 E= -2905.10351290118     Delta-E=       -0.000010313072 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10351290118     IErMin= 7 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 1.18D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.609D-03 0.178D-01-0.237D-01-0.197D+00-0.204D+00 0.216D+00
 Coeff-Com:  0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.608D-03 0.177D-01-0.236D-01-0.196D+00-0.203D+00 0.215D+00
 Coeff:      0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.55D-06 MaxDP=1.22D-03 DE=-1.03D-05 OVMax= 3.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.37D-06    CP:  1.02D+00  1.06D+00  7.78D-01  1.01D+00  1.00D+00
                    CP:  1.22D+00  1.47D+00
 E= -2905.10352914619     Delta-E=       -0.000016245011 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10352914619     IErMin= 8 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 7.60D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.181D-02 0.268D-01-0.101D-01-0.163D+00-0.270D+00-0.503D+00
 Coeff-Com:  0.490D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.181D-02 0.268D-01-0.101D-01-0.162D+00-0.270D+00-0.502D+00
 Coeff:      0.489D+00 0.143D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=2.91D-03 DE=-1.62D-05 OVMax= 5.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.38D-06    CP:  1.02D+00  1.06D+00  7.80D-01  9.98D-01  1.10D+00
                    CP:  1.55D+00  2.09D+00  2.02D+00
 E= -2905.10354914252     Delta-E=       -0.000019996328 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10354914252     IErMin= 9 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 5.33D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.120D-03-0.778D-02 0.217D-01 0.147D+00 0.109D+00-0.512D+00
 Coeff-Com: -0.112D+01 0.680D+00 0.168D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.120D-03-0.777D-02 0.217D-01 0.146D+00 0.109D+00-0.511D+00
 Coeff:     -0.112D+01 0.679D+00 0.168D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.89D-03 DE=-2.00D-05 OVMax= 8.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.02D+00  1.06D+00  7.73D-01  1.02D+00  1.14D+00
                    CP:  1.53D+00  2.96D+00  3.00D+00  2.02D+00
 E= -2905.10356673133     Delta-E=       -0.000017588810 Rises=F Damp=F
 DIIS: error= 4.41D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10356673133     IErMin=10 ErrMin= 4.41D-05
 ErrMax= 4.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 2.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-03-0.124D-01 0.873D-02 0.928D-01 0.131D+00 0.716D-01
 Coeff-Com: -0.409D+00-0.420D+00 0.369D+00 0.117D+01
 Coeff:      0.686D-03-0.124D-01 0.873D-02 0.928D-01 0.131D+00 0.716D-01
 Coeff:     -0.409D+00-0.420D+00 0.369D+00 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.84D-06 MaxDP=1.22D-03 DE=-1.76D-05 OVMax= 3.92D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.02D+00  1.06D+00  7.74D-01  1.02D+00  1.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  2.70D+00  1.67D+00
 E= -2905.10356932467     Delta-E=       -0.000002593346 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10356932467     IErMin=11 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 5.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.103D-02-0.128D-02-0.618D-02 0.879D-02 0.731D-01
 Coeff-Com:  0.107D+00-0.172D+00-0.178D+00 0.178D+00 0.992D+00
 Coeff:      0.133D-03-0.103D-02-0.128D-02-0.618D-02 0.879D-02 0.731D-01
 Coeff:      0.107D+00-0.172D+00-0.178D+00 0.178D+00 0.992D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.61D-06 MaxDP=3.19D-04 DE=-2.59D-06 OVMax= 7.31D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  1.02D+00  1.06D+00  7.73D-01  1.02D+00  1.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  2.88D+00  1.79D+00
                    CP:  1.10D+00
 E= -2905.10356947916     Delta-E=       -0.000000154486 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10356947916     IErMin=12 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 8.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-04 0.164D-02-0.172D-02-0.173D-01-0.163D-01 0.888D-02
 Coeff-Com:  0.106D+00 0.570D-02-0.120D+00-0.125D+00 0.376D+00 0.783D+00
 Coeff:     -0.643D-04 0.164D-02-0.172D-02-0.173D-01-0.163D-01 0.888D-02
 Coeff:      0.106D+00 0.570D-02-0.120D+00-0.125D+00 0.376D+00 0.783D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.48D-07 MaxDP=1.77D-04 DE=-1.54D-07 OVMax= 1.81D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  1.02D+00  1.06D+00  7.73D-01  1.02D+00  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  2.91D+00  1.82D+00
                    CP:  1.15D+00  1.21D+00
 E= -2905.10356951939     Delta-E=       -0.000000040229 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10356951939     IErMin=13 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 3.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-04 0.457D-03 0.113D-03-0.104D-02-0.362D-02-0.181D-01
 Coeff-Com: -0.105D-01 0.407D-01 0.265D-01-0.565D-01-0.173D+00 0.156D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.395D-04 0.457D-03 0.113D-03-0.104D-02-0.362D-02-0.181D-01
 Coeff:     -0.105D-01 0.407D-01 0.265D-01-0.565D-01-0.173D+00 0.156D+00
 Coeff:      0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=6.42D-05 DE=-4.02D-08 OVMax= 9.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.02D+00  1.06D+00  7.73D-01  1.02D+00  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  2.93D+00  1.83D+00
                    CP:  1.19D+00  1.36D+00  1.21D+00
 E= -2905.10356955310     Delta-E=       -0.000000033710 Rises=F Damp=F
 DIIS: error= 9.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10356955310     IErMin=14 ErrMin= 9.73D-06
 ErrMax= 9.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-04-0.111D-02 0.133D-02 0.127D-01 0.110D-01-0.110D-01
 Coeff-Com: -0.804D-01 0.648D-02 0.962D-01 0.740D-01-0.333D+00-0.527D+00
 Coeff-Com:  0.281D+00 0.147D+01
 Coeff:      0.380D-04-0.111D-02 0.133D-02 0.127D-01 0.110D-01-0.110D-01
 Coeff:     -0.804D-01 0.648D-02 0.962D-01 0.740D-01-0.333D+00-0.527D+00
 Coeff:      0.281D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.48D-07 MaxDP=6.85D-05 DE=-3.37D-08 OVMax= 1.67D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.02D+00  1.06D+00  7.73D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  2.96D+00  1.84D+00
                    CP:  1.21D+00  1.50D+00  1.70D+00  2.23D+00
 E= -2905.10356959901     Delta-E=       -0.000000045909 Rises=F Damp=F
 DIIS: error= 7.11D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10356959901     IErMin=15 ErrMin= 7.11D-06
 ErrMax= 7.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-04-0.104D-02 0.628D-03 0.792D-02 0.879D-02 0.129D-01
 Coeff-Com: -0.311D-01-0.384D-01 0.268D-01 0.954D-01-0.325D-01-0.497D+00
 Coeff-Com: -0.102D+01 0.975D+00 0.149D+01
 Coeff:      0.577D-04-0.104D-02 0.628D-03 0.792D-02 0.879D-02 0.129D-01
 Coeff:     -0.311D-01-0.384D-01 0.268D-01 0.954D-01-0.325D-01-0.497D+00
 Coeff:     -0.102D+01 0.975D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.85D-04 DE=-4.59D-08 OVMax= 2.70D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.10D-07    CP:  1.02D+00  1.06D+00  7.72D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.20D+00  1.63D+00  2.38D+00  3.00D+00  2.50D+00
 E= -2905.10356964257     Delta-E=       -0.000000043567 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10356964257     IErMin=16 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-05 0.304D-03-0.462D-03-0.395D-02-0.366D-02 0.796D-02
 Coeff-Com:  0.283D-01-0.104D-01-0.348D-01-0.134D-01 0.132D+00 0.118D+00
 Coeff-Com: -0.386D+00-0.398D+00 0.389D+00 0.118D+01
 Coeff:     -0.681D-05 0.304D-03-0.462D-03-0.395D-02-0.366D-02 0.796D-02
 Coeff:      0.283D-01-0.104D-01-0.348D-01-0.134D-01 0.132D+00 0.118D+00
 Coeff:     -0.386D+00-0.398D+00 0.389D+00 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=7.77D-05 DE=-4.36D-08 OVMax= 1.44D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.02D+00  1.06D+00  7.72D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.21D+00  1.68D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2905.10356965097     Delta-E=       -0.000000008398 Rises=F Damp=F
 DIIS: error= 6.59D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10356965097     IErMin=17 ErrMin= 6.59D-07
 ErrMax= 6.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.326D-03-0.349D-03-0.305D-02-0.364D-02 0.185D-02
 Coeff-Com:  0.155D-01 0.433D-02-0.192D-01-0.234D-01 0.599D-01 0.154D+00
 Coeff-Com:  0.715D-01-0.356D+00-0.170D+00 0.394D+00 0.875D+00
 Coeff:     -0.138D-04 0.326D-03-0.349D-03-0.305D-02-0.364D-02 0.185D-02
 Coeff:      0.155D-01 0.433D-02-0.192D-01-0.234D-01 0.599D-01 0.154D+00
 Coeff:      0.715D-01-0.356D+00-0.170D+00 0.394D+00 0.875D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=4.10D-05 DE=-8.40D-09 OVMax= 3.52D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.02D+00  1.06D+00  7.72D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.21D+00  1.67D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.26D+00
 E= -2905.10356965166     Delta-E=       -0.000000000687 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10356965166     IErMin=18 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 5.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-06-0.130D-04 0.832D-05 0.368D-03-0.121D-03 0.891D-04
 Coeff-Com: -0.388D-02 0.268D-02 0.278D-02-0.320D-03-0.157D-01 0.186D-02
 Coeff-Com:  0.938D-01 0.450D-01-0.112D+00-0.264D+00 0.677D-01 0.118D+01
 Coeff:     -0.317D-06-0.130D-04 0.832D-05 0.368D-03-0.121D-03 0.891D-04
 Coeff:     -0.388D-02 0.268D-02 0.278D-02-0.320D-03-0.157D-01 0.186D-02
 Coeff:      0.938D-01 0.450D-01-0.112D+00-0.264D+00 0.677D-01 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=2.02D-05 DE=-6.87D-10 OVMax= 1.27D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.02D+00  1.06D+00  7.72D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.21D+00  1.67D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.33D+00  1.62D+00
 E= -2905.10356965191     Delta-E=       -0.000000000252 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10356965191     IErMin=19 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-05-0.506D-04 0.596D-04 0.497D-03 0.568D-03-0.439D-03
 Coeff-Com: -0.265D-02-0.431D-03 0.351D-02 0.347D-02-0.123D-01-0.253D-01
 Coeff-Com: -0.773D-02 0.677D-01 0.202D-01-0.896D-01-0.136D+00 0.133D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.196D-05-0.506D-04 0.596D-04 0.497D-03 0.568D-03-0.439D-03
 Coeff:     -0.265D-02-0.431D-03 0.351D-02 0.347D-02-0.123D-01-0.253D-01
 Coeff:     -0.773D-02 0.677D-01 0.202D-01-0.896D-01-0.136D+00 0.133D+00
 Coeff:      0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-08 MaxDP=9.65D-06 DE=-2.52D-10 OVMax= 3.93D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.02D+00  1.06D+00  7.72D-01  1.02D+00  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.21D+00  1.67D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.39D+00  1.65D+00  1.20D+00
 E= -2905.10356965201     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10356965201     IErMin=20 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-07 0.422D-05 0.351D-05-0.950D-04 0.450D-04-0.203D-03
 Coeff-Com:  0.997D-03-0.534D-03-0.513D-03-0.155D-03 0.303D-02 0.262D-03
 Coeff-Com: -0.215D-01-0.117D-01 0.249D-01 0.657D-01-0.393D-02-0.291D+00
 Coeff-Com: -0.727D-01 0.131D+01
 Coeff:     -0.271D-07 0.422D-05 0.351D-05-0.950D-04 0.450D-04-0.203D-03
 Coeff:      0.997D-03-0.534D-03-0.513D-03-0.155D-03 0.303D-02 0.262D-03
 Coeff:     -0.215D-01-0.117D-01 0.249D-01 0.657D-01-0.393D-02-0.291D+00
 Coeff:     -0.727D-01 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=4.01D-06 DE=-1.02D-10 OVMax= 3.69D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10356965199     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10356965201     IErMin=20 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04-0.326D-04-0.231D-03-0.264D-03 0.285D-03 0.132D-02
 Coeff-Com:  0.159D-03-0.204D-02-0.186D-02 0.853D-02 0.190D-01 0.105D-01
 Coeff-Com: -0.517D-01-0.206D-01 0.612D-01 0.119D+00-0.850D-01-0.103D+01
 Coeff-Com: -0.842D-01 0.205D+01
 Coeff:      0.177D-04-0.326D-04-0.231D-03-0.264D-03 0.285D-03 0.132D-02
 Coeff:      0.159D-03-0.204D-02-0.186D-02 0.853D-02 0.190D-01 0.105D-01
 Coeff:     -0.517D-01-0.206D-01 0.612D-01 0.119D+00-0.850D-01-0.103D+01
 Coeff:     -0.842D-01 0.205D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=4.63D-06 DE= 2.09D-11 OVMax= 7.79D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  1.00D+00
 E= -2905.10356965201     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10356965201     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-05 0.225D-04-0.698D-04 0.145D-03-0.357D-03 0.343D-03
 Coeff-Com: -0.814D-04-0.197D-03-0.646D-04 0.414D-02 0.163D-01-0.427D-02
 Coeff-Com: -0.199D-01-0.298D-01 0.281D-01 0.163D+00-0.176D+00-0.880D+00
 Coeff-Com:  0.468D+00 0.143D+01
 Coeff:     -0.702D-05 0.225D-04-0.698D-04 0.145D-03-0.357D-03 0.343D-03
 Coeff:     -0.814D-04-0.197D-03-0.646D-04 0.414D-02 0.163D-01-0.427D-02
 Coeff:     -0.199D-01-0.298D-01 0.281D-01 0.163D+00-0.176D+00-0.880D+00
 Coeff:      0.468D+00 0.143D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.44D-08 MaxDP=2.94D-06 DE=-2.00D-11 OVMax= 6.90D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.66D+00
 E= -2905.10356965185     Delta-E=        0.000000000160 Rises=F Damp=F
 DIIS: error= 4.21D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10356965201     IErMin=20 ErrMin= 4.21D-08
 ErrMax= 4.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 5.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-05-0.452D-06 0.212D-06 0.468D-04-0.869D-04 0.137D-03
 Coeff-Com:  0.168D-03-0.134D-02-0.407D-02-0.497D-02 0.121D-01 0.774D-02
 Coeff-Com: -0.124D-01-0.355D-01 0.905D-02 0.349D+00 0.229D-01-0.711D+00
 Coeff-Com:  0.450D-01 0.132D+01
 Coeff:     -0.309D-05-0.452D-06 0.212D-06 0.468D-04-0.869D-04 0.137D-03
 Coeff:      0.168D-03-0.134D-02-0.407D-02-0.497D-02 0.121D-01 0.774D-02
 Coeff:     -0.124D-01-0.355D-01 0.905D-02 0.349D+00 0.229D-01-0.711D+00
 Coeff:      0.450D-01 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=3.55D-06 DE= 1.60D-10 OVMax= 3.20D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.82D+00  1.64D+00
 E= -2905.10356965203     Delta-E=       -0.000000000174 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10356965203     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04-0.263D-04 0.382D-04-0.720D-04 0.995D-04 0.896D-04
 Coeff-Com: -0.557D-03-0.212D-02-0.413D-02 0.461D-02 0.550D-02 0.114D-02
 Coeff-Com: -0.135D-01-0.231D-01 0.120D+00 0.193D+00-0.275D+00-0.334D+00
 Coeff-Com:  0.340D+00 0.989D+00
 Coeff:      0.147D-04-0.263D-04 0.382D-04-0.720D-04 0.995D-04 0.896D-04
 Coeff:     -0.557D-03-0.212D-02-0.413D-02 0.461D-02 0.550D-02 0.114D-02
 Coeff:     -0.135D-01-0.231D-01 0.120D+00 0.193D+00-0.275D+00-0.334D+00
 Coeff:      0.340D+00 0.989D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.30D-09 MaxDP=2.64D-06 DE=-1.74D-10 OVMax= 1.03D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.06D-09    CP:  1.00D+00  1.87D+00  1.76D+00  1.38D+00
 E= -2905.10356965204     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 5.39D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10356965204     IErMin=20 ErrMin= 5.39D-09
 ErrMax= 5.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 4.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-04 0.325D-04 0.104D-04-0.247D-04-0.521D-04 0.398D-03
 Coeff-Com:  0.668D-03-0.739D-03-0.254D-02 0.263D-03 0.630D-02 0.631D-02
 Coeff-Com: -0.195D-01-0.756D-01 0.815D-01 0.141D+00-0.150D+00-0.336D+00
 Coeff-Com:  0.335D+00 0.101D+01
 Coeff:     -0.304D-04 0.325D-04 0.104D-04-0.247D-04-0.521D-04 0.398D-03
 Coeff:      0.668D-03-0.739D-03-0.254D-02 0.263D-03 0.630D-02 0.631D-02
 Coeff:     -0.195D-01-0.756D-01 0.815D-01 0.141D+00-0.150D+00-0.336D+00
 Coeff:      0.335D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.97D-09 MaxDP=2.02D-06 DE=-1.73D-11 OVMax= 4.27D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.66D-09    CP:  1.00D+00  1.88D+00  1.86D+00  1.43D+00  1.83D+00
 E= -2905.10356965205     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.77D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10356965205     IErMin=20 ErrMin= 2.77D-09
 ErrMax= 2.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-06 0.728D-05-0.251D-04-0.304D-04 0.254D-03 0.712D-03
 Coeff-Com:  0.402D-03-0.195D-02-0.866D-03 0.278D-02 0.441D-02-0.690D-02
 Coeff-Com: -0.469D-01 0.367D-02 0.974D-01-0.213D-02-0.187D+00-0.518D-01
 Coeff-Com:  0.346D+00 0.842D+00
 Coeff:      0.299D-06 0.728D-05-0.251D-04-0.304D-04 0.254D-03 0.712D-03
 Coeff:      0.402D-03-0.195D-02-0.866D-03 0.278D-02 0.441D-02-0.690D-02
 Coeff:     -0.469D-01 0.367D-02 0.974D-01-0.213D-02-0.187D+00-0.518D-01
 Coeff:      0.346D+00 0.842D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.31D-09 MaxDP=8.25D-07 DE=-6.37D-12 OVMax= 1.20D-07

 Error on total polarization charges =  0.01658
 SCF Done:  E(UBHandHLYP) =  -2905.10356965     A.U. after   26 cycles
            NFock= 26  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900701058776D+03 PE=-1.119474482225D+04 EE= 3.228744213257D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 13:50:09 2021, MaxMem=  4294967296 cpu:     12080.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12279853D+03


 **** Warning!!: The largest beta MO coefficient is  0.12226769D+03

 Leave Link  801 at Tue Aug  3 13:50:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 13:50:12 2021, MaxMem=  4294967296 cpu:        40.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 13:50:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 14:04:43 2021, MaxMem=  4294967296 cpu:     13870.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.49D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D+01 5.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.52D-01 1.14D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.89D-03 5.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.48D-05 5.30D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-07 5.52D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-09 4.14D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.40D-11 3.13D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-13 2.62D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.58D-15 5.25D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.79D-16 1.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.24D-15
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 15:31:05 2021, MaxMem=  4294967296 cpu:     82477.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Tue Aug  3 15:31:28 2021, MaxMem=  4294967296 cpu:       360.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 15:31:28 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 15:41:24 2021, MaxMem=  4294967296 cpu:      9494.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.48649579D-01-4.40731775D+00 8.94095852D-01
 Polarizability= 2.41193596D+02-5.23743842D+00 2.09785047D+02
                 7.66711991D+00-2.03545977D+00 1.99574987D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000178483    0.000313799   -0.000066787
      2        6          -0.000147677    0.000030745    0.000164522
      3        6          -0.000298622   -0.000617408    0.000212645
      4        1           0.000336367   -0.000132830    0.000556765
      5        1          -0.000119283    0.000046895    0.000075136
      6        1           0.000060243    0.000036532   -0.000063889
      7        6          -0.000003151    0.000019126   -0.000065154
      8        1           0.000075523    0.000125527    0.000058452
      9        1           0.000007544    0.000024553    0.000071359
     10        1           0.000035155    0.000036955    0.000016562
     11        6           0.000189847    0.000870741   -0.000091209
     12        8           0.000016000   -0.000128480   -0.000605560
     13        7           0.000458048    0.000151683   -0.000474266
     14        1           0.000544748    0.000145798   -0.000387884
     15        1          -0.000056362   -0.000162168   -0.000139553
     16       29          -0.000162279   -0.000021221   -0.000319268
     17        1          -0.000122094    0.000122386   -0.000020543
     18        1           0.000009632   -0.000041865    0.000042962
     19        1          -0.000028762    0.000120528    0.000036899
     20        6           0.000010892   -0.000005108   -0.000053503
     21        6          -0.000077803   -0.000090549    0.000088583
     22        1          -0.000108493   -0.000237389   -0.000032059
     23        6          -0.000024230    0.000075556    0.000509379
     24        1           0.000278965    0.000651509    0.000215974
     25        8          -0.000018306    0.000027265   -0.000076219
     26        6           0.000104401    0.000081869   -0.000274979
     27        1          -0.000031253    0.000017939    0.000019962
     28        7          -0.000679000   -0.000914713    0.000289180
     29        6           0.000328408    0.000268265    0.000288161
     30        8           0.000329891   -0.000158372   -0.000138447
     31        1           0.000036604    0.000063234    0.000001415
     32        1          -0.000007777   -0.000013333   -0.000007378
     33       17           0.000029974    0.000160988    0.000286893
     34        1           0.000117361   -0.000082723    0.000057044
     35        1           0.000045455   -0.000180815    0.000028392
     36        8          -0.000278234   -0.000308430    0.000154745
     37        1          -0.000010828   -0.000114801   -0.000064059
     38        1          -0.000179736    0.000017573    0.000073038
     39        1          -0.000402553   -0.000384058   -0.000482422
     40        1          -0.000080129    0.000184797    0.000115113
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000914713 RMS     0.000248009
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 15:41:24 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001945805 RMS     0.000404621
 Search for a local minimum.
 Step number  10 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40462D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.91262.
 Iteration  1 RMS(Cart)=  0.15299149 RMS(Int)=  0.00574906
 Iteration  2 RMS(Cart)=  0.01123398 RMS(Int)=  0.00003208
 Iteration  3 RMS(Cart)=  0.00003804 RMS(Int)=  0.00002254
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002254
 ITry= 1 IFail=0 DXMaxC= 5.64D-01 DCOld= 1.00D+10 DXMaxT= 3.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91182  -0.00007   0.00342   0.00000   0.00342   2.91524
    R2        2.86492  -0.00055  -0.00169   0.00000  -0.00169   2.86324
    R3        2.78479   0.00037   0.00263   0.00000   0.00263   2.78742
    R4        2.05529  -0.00019  -0.00184   0.00000  -0.00184   2.05345
    R5        2.88007   0.00090   0.00255   0.00000   0.00255   2.88263
    R6        2.88264   0.00002  -0.00081   0.00000  -0.00081   2.88182
    R7        2.05674  -0.00006  -0.00045   0.00000  -0.00045   2.05630
    R8        2.05271   0.00019   0.00140   0.00000   0.00140   2.05412
    R9        2.05019   0.00004  -0.00024   0.00000  -0.00024   2.04995
   R10        2.05284  -0.00007  -0.00023   0.00000  -0.00023   2.05261
   R11        2.05247   0.00009  -0.00005   0.00000  -0.00005   2.05242
   R12        2.04622   0.00008   0.00048   0.00000   0.00048   2.04670
   R13        2.05126  -0.00006  -0.00007   0.00000  -0.00007   2.05119
   R14        2.28094  -0.00019  -0.00096   0.00000  -0.00096   2.27998
   R15        2.47105   0.00026   0.00094   0.00000   0.00094   2.47199
   R16        1.90755  -0.00009   0.00009   0.00000   0.00009   1.90763
   R17        1.90595   0.00009  -0.00007   0.00000  -0.00007   1.90588
   R18        3.86033  -0.00050   0.00374   0.00000   0.00374   3.86407
   R19        3.92819  -0.00037  -0.00400   0.00000  -0.00397   3.92422
   R20        3.82411   0.00031   0.00128   0.00000   0.00130   3.82541
   R21        4.30254   0.00003   0.00156   0.00000   0.00156   4.30411
   R22        2.05661  -0.00009  -0.00047   0.00000  -0.00047   2.05615
   R23        2.05139   0.00004   0.00021   0.00000   0.00021   2.05160
   R24        2.04805   0.00011   0.00003   0.00000   0.00003   2.04809
   R25        2.88057  -0.00004  -0.00016   0.00000  -0.00016   2.88042
   R26        2.05026  -0.00003   0.00009   0.00000   0.00009   2.05035
   R27        2.88251  -0.00027  -0.00008   0.00000  -0.00008   2.88243
   R28        2.92352  -0.00069  -0.00087   0.00000  -0.00087   2.92265
   R29        2.05531  -0.00025  -0.00059   0.00000  -0.00059   2.05472
   R30        2.05185  -0.00040  -0.00023   0.00000  -0.00023   2.05161
   R31        2.04966   0.00000  -0.00010   0.00000  -0.00010   2.04955
   R32        2.45015   0.00000   0.00044   0.00000   0.00044   2.45058
   R33        1.81680   0.00005   0.00017   0.00000   0.00017   1.81697
   R34        2.78936   0.00050   0.00215   0.00000   0.00214   2.79150
   R35        2.84631   0.00019   0.00118   0.00000   0.00114   2.84745
   R36        2.04923   0.00001   0.00001   0.00000   0.00001   2.04925
   R37        1.90466   0.00061   0.00143   0.00000   0.00143   1.90609
   R38        1.90726   0.00002  -0.00115   0.00000  -0.00115   1.90611
   R39        2.29891  -0.00003  -0.00085   0.00000  -0.00087   2.29804
   R40        1.81506  -0.00007  -0.00022   0.00000  -0.00022   1.81484
    A1        2.05032  -0.00064  -0.02224   0.00000  -0.02225   2.02808
    A2        1.96361   0.00123  -0.00360   0.00000  -0.00360   1.96000
    A3        1.89081   0.00014   0.00548   0.00000   0.00547   1.89628
    A4        1.87119  -0.00067   0.00852   0.00000   0.00853   1.87972
    A5        1.81679   0.00022   0.00933   0.00000   0.00933   1.82612
    A6        1.85666  -0.00034   0.00569   0.00000   0.00570   1.86236
    A7        1.97484   0.00002  -0.00466   0.00000  -0.00466   1.97018
    A8        1.97440  -0.00018  -0.00165   0.00000  -0.00165   1.97275
    A9        1.81129   0.00001   0.00228   0.00000   0.00228   1.81358
   A10        1.94803  -0.00008  -0.00042   0.00000  -0.00042   1.94761
   A11        1.88203   0.00018   0.00295   0.00000   0.00295   1.88498
   A12        1.86184   0.00008   0.00247   0.00000   0.00247   1.86431
   A13        1.96609   0.00045   0.00268   0.00000   0.00268   1.96877
   A14        1.91414  -0.00003   0.00142   0.00000   0.00142   1.91556
   A15        1.94617  -0.00021  -0.00370   0.00000  -0.00370   1.94247
   A16        1.86274   0.00006   0.00488   0.00000   0.00488   1.86762
   A17        1.89181  -0.00030  -0.00503   0.00000  -0.00503   1.88678
   A18        1.87906   0.00002  -0.00006   0.00000  -0.00006   1.87900
   A19        1.94236  -0.00005  -0.00107   0.00000  -0.00107   1.94129
   A20        1.95404  -0.00004  -0.00118   0.00000  -0.00118   1.95286
   A21        1.90620   0.00005   0.00154   0.00000   0.00154   1.90774
   A22        1.89166  -0.00002  -0.00014   0.00000  -0.00014   1.89152
   A23        1.88089   0.00005   0.00099   0.00000   0.00099   1.88189
   A24        1.88645   0.00001  -0.00005   0.00000  -0.00005   1.88640
   A25        2.14006  -0.00081   0.00674   0.00000   0.00674   2.14680
   A26        1.99873   0.00032  -0.00642   0.00000  -0.00641   1.99232
   A27        2.14281   0.00051   0.00031   0.00000   0.00031   2.14312
   A28        1.91336   0.00114  -0.00169   0.00000  -0.00169   1.91167
   A29        1.89704   0.00039   0.00078   0.00000   0.00080   1.89784
   A30        1.96136  -0.00195   0.01042   0.00000   0.01043   1.97178
   A31        1.85403  -0.00044  -0.00347   0.00000  -0.00347   1.85056
   A32        1.95599  -0.00039  -0.01278   0.00000  -0.01279   1.94320
   A33        1.87770   0.00135   0.00638   0.00000   0.00638   1.88408
   A34        1.70233  -0.00153  -0.01647   0.00000  -0.01643   1.68591
   A35        1.60169   0.00141   0.01222   0.00000   0.01231   1.61399
   A36        1.38385   0.00034   0.00614   0.00000   0.00613   1.38997
   A37        2.79488   0.00035  -0.02993   0.00000  -0.02989   2.76499
   A38        1.62155  -0.00013   0.01256   0.00000   0.01233   1.63388
   A39        1.88944   0.00003   0.00115   0.00000   0.00115   1.89058
   A40        1.94666   0.00003  -0.00093   0.00000  -0.00093   1.94573
   A41        1.88402   0.00001  -0.00020   0.00000  -0.00020   1.88382
   A42        1.95607  -0.00008  -0.00118   0.00000  -0.00118   1.95489
   A43        1.88309   0.00004   0.00038   0.00000   0.00038   1.88347
   A44        1.90218  -0.00002   0.00086   0.00000   0.00086   1.90304
   A45        1.86673  -0.00005   0.00119   0.00000   0.00119   1.86792
   A46        1.88985   0.00039   0.00364   0.00000   0.00364   1.89349
   A47        1.80831   0.00001   0.00243   0.00000   0.00243   1.81074
   A48        1.94683  -0.00022  -0.00196   0.00000  -0.00196   1.94487
   A49        1.96519   0.00043   0.00136   0.00000   0.00136   1.96655
   A50        1.97663  -0.00051  -0.00573   0.00000  -0.00573   1.97090
   A51        1.94953  -0.00016  -0.00393   0.00000  -0.00393   1.94560
   A52        1.96565   0.00049   0.00419   0.00000   0.00419   1.96984
   A53        1.90855   0.00003   0.00215   0.00000   0.00215   1.91070
   A54        1.89088  -0.00034  -0.00356   0.00000  -0.00356   1.88732
   A55        1.87574   0.00002  -0.00026   0.00000  -0.00026   1.87548
   A56        1.86969  -0.00005   0.00138   0.00000   0.00139   1.87108
   A57        1.93151   0.00006   0.00076   0.00000   0.00076   1.93226
   A58        1.95056   0.00043   0.00150   0.00000   0.00149   1.95204
   A59        1.98823  -0.00098  -0.00752   0.00000  -0.00752   1.98071
   A60        1.87900   0.00036   0.00677   0.00000   0.00678   1.88578
   A61        1.85986   0.00050   0.00633   0.00000   0.00634   1.86621
   A62        1.92018  -0.00052  -0.00644   0.00000  -0.00644   1.91374
   A63        1.86401   0.00018  -0.00109   0.00000  -0.00110   1.86290
   A64        1.97382  -0.00047   0.00136   0.00000   0.00149   1.97531
   A65        1.96309  -0.00031  -0.03408   0.00000  -0.03412   1.92897
   A66        1.85054   0.00033   0.03262   0.00000   0.03259   1.88313
   A67        1.91522   0.00065   0.00161   0.00000   0.00161   1.91684
   A68        1.91013  -0.00011  -0.00124   0.00000  -0.00125   1.90888
   A69        1.84488  -0.00008   0.00095   0.00000   0.00094   1.84581
   A70        2.01277   0.00021  -0.00183   0.00000  -0.00184   2.01092
   A71        2.13507   0.00013   0.00051   0.00000   0.00050   2.13556
   A72        2.13530  -0.00033   0.00135   0.00000   0.00137   2.13667
   A73        2.03911  -0.00005  -0.00200   0.00000  -0.00190   2.03721
   A74        1.91736  -0.00003   0.00073   0.00000   0.00073   1.91809
   A75        3.08618  -0.00119  -0.01033   0.00000  -0.01030   3.07588
   A76        3.23646   0.00056   0.03606   0.00000   0.03605   3.27251
    D1       -0.94101   0.00053   0.05913   0.00000   0.05914  -0.88187
    D2        1.29624   0.00028   0.05305   0.00000   0.05305   1.34929
    D3       -2.97609   0.00030   0.05653   0.00000   0.05654  -2.91955
    D4        1.24419   0.00016   0.04888   0.00000   0.04888   1.29306
    D5       -2.80175  -0.00008   0.04279   0.00000   0.04279  -2.75896
    D6       -0.79089  -0.00007   0.04628   0.00000   0.04627  -0.74462
    D7       -2.99148   0.00056   0.05727   0.00000   0.05727  -2.93421
    D8       -0.75423   0.00031   0.05118   0.00000   0.05118  -0.70305
    D9        1.25663   0.00032   0.05467   0.00000   0.05467   1.31130
   D10        2.50297   0.00016  -0.09636   0.00000  -0.09636   2.40661
   D11       -0.69751   0.00052  -0.08312   0.00000  -0.08313  -0.78064
   D12        0.27263  -0.00042  -0.08152   0.00000  -0.08153   0.19110
   D13       -2.92785  -0.00007  -0.06828   0.00000  -0.06829  -2.99614
   D14       -1.69028   0.00013  -0.09564   0.00000  -0.09564  -1.78592
   D15        1.39242   0.00049  -0.08240   0.00000  -0.08240   1.31002
   D16       -0.75902   0.00045   0.10846   0.00000   0.10846  -0.65057
   D17        1.26057   0.00077   0.10384   0.00000   0.10383   1.36440
   D18       -2.94637   0.00151   0.11885   0.00000   0.11885  -2.82752
   D19        1.52088   0.00000   0.08322   0.00000   0.08323   1.60411
   D20       -2.74271   0.00032   0.07860   0.00000   0.07860  -2.66411
   D21       -0.66647   0.00106   0.09362   0.00000   0.09362  -0.57284
   D22       -2.82671  -0.00020   0.10021   0.00000   0.10021  -2.72650
   D23       -0.80712   0.00012   0.09559   0.00000   0.09558  -0.71153
   D24        1.26913   0.00087   0.11060   0.00000   0.11060   1.37973
   D25       -0.98286   0.00012   0.05400   0.00000   0.05400  -0.92886
   D26       -3.05472  -0.00022   0.04517   0.00000   0.04517  -3.00955
   D27        1.14879  -0.00010   0.04665   0.00000   0.04665   1.19544
   D28        3.04947   0.00042   0.06059   0.00000   0.06059   3.11006
   D29        0.97761   0.00008   0.05177   0.00000   0.05177   1.02937
   D30       -1.10207   0.00020   0.05324   0.00000   0.05324  -1.04882
   D31        1.01002   0.00026   0.05603   0.00000   0.05603   1.06605
   D32       -1.06184  -0.00009   0.04721   0.00000   0.04721  -1.01463
   D33       -3.14152   0.00004   0.04869   0.00000   0.04869  -3.09283
   D34        0.88646  -0.00002   0.01818   0.00000   0.01818   0.90464
   D35       -1.23361   0.00006   0.01994   0.00000   0.01994  -1.21366
   D36        2.96094   0.00004   0.01973   0.00000   0.01973   2.98067
   D37        3.13755  -0.00021   0.00999   0.00000   0.00999  -3.13565
   D38        1.01748  -0.00013   0.01175   0.00000   0.01175   1.02923
   D39       -1.07116  -0.00015   0.01154   0.00000   0.01154  -1.05962
   D40       -1.09399   0.00001   0.01481   0.00000   0.01481  -1.07917
   D41        3.06913   0.00010   0.01658   0.00000   0.01658   3.08571
   D42        0.98049   0.00008   0.01636   0.00000   0.01636   0.99685
   D43       -3.06996  -0.00026  -0.01681   0.00000  -0.01681  -3.08677
   D44        0.01264   0.00005  -0.00337   0.00000  -0.00336   0.00928
   D45        2.19399  -0.00027   0.01299   0.00000   0.01296   2.20696
   D46       -1.25465   0.00009  -0.02232   0.00000  -0.02229  -1.27693
   D47        0.03014   0.00001   0.01716   0.00000   0.01713   0.04727
   D48        2.86468   0.00038  -0.01814   0.00000  -0.01812   2.84656
   D49       -2.00164  -0.00006   0.02459   0.00000   0.02457  -1.97707
   D50        0.83290   0.00030  -0.01071   0.00000  -0.01068   0.82222
   D51        2.25725  -0.00056  -0.04886   0.00000  -0.04885   2.20839
   D52        0.13074  -0.00007  -0.03303   0.00000  -0.03301   0.09773
   D53       -1.91654  -0.00005  -0.03105   0.00000  -0.03108  -1.94762
   D54        3.03773   0.00059   0.09749   0.00000   0.09748   3.13520
   D55        0.85598   0.00034   0.12103   0.00000   0.12102   0.97700
   D56       -1.15225   0.00041   0.11888   0.00000   0.11886  -1.03339
   D57       -0.19873   0.00003   0.06143   0.00000   0.06142  -0.13731
   D58       -2.38048  -0.00022   0.08497   0.00000   0.08497  -2.29552
   D59        1.89447  -0.00015   0.08283   0.00000   0.08281   1.97728
   D60        0.99135   0.00020   0.14994   0.00000   0.14998   1.14134
   D61       -1.19040  -0.00005   0.17348   0.00000   0.17353  -1.01687
   D62        3.08456   0.00001   0.17134   0.00000   0.17137  -3.02726
   D63        0.09218   0.00000  -0.05194   0.00000  -0.05193   0.04025
   D64       -2.72802  -0.00031  -0.01269   0.00000  -0.01268  -2.74069
   D65       -1.10248   0.00005   0.01634   0.00000   0.01634  -1.08615
   D66        3.11729  -0.00027   0.01230   0.00000   0.01230   3.12958
   D67        0.87257   0.00025   0.02064   0.00000   0.02064   0.89320
   D68        3.05899   0.00006   0.01636   0.00000   0.01636   3.07535
   D69        0.99557  -0.00027   0.01232   0.00000   0.01232   1.00790
   D70       -1.24914   0.00025   0.02066   0.00000   0.02066  -1.22848
   D71        0.97592   0.00007   0.01606   0.00000   0.01606   0.99199
   D72       -1.08749  -0.00026   0.01202   0.00000   0.01202  -1.07547
   D73        2.95097   0.00026   0.02037   0.00000   0.02037   2.97134
   D74        3.10366   0.00002   0.04023   0.00000   0.04023  -3.13929
   D75        0.97106   0.00023   0.04474   0.00000   0.04474   1.01580
   D76       -1.10550  -0.00004   0.03887   0.00000   0.03887  -1.06663
   D77       -1.13002   0.00007   0.04279   0.00000   0.04279  -1.08722
   D78        3.02057   0.00028   0.04730   0.00000   0.04730   3.06787
   D79        0.94401   0.00002   0.04143   0.00000   0.04143   0.98543
   D80        1.10861   0.00005   0.03821   0.00000   0.03821   1.14682
   D81       -1.02399   0.00026   0.04272   0.00000   0.04272  -0.98128
   D82       -3.10056  -0.00001   0.03685   0.00000   0.03685  -3.06371
   D83       -0.95185   0.00042   0.06383   0.00000   0.06383  -0.88802
   D84       -3.06106   0.00016   0.05988   0.00000   0.05987  -3.00119
   D85        1.15864   0.00027   0.06122   0.00000   0.06122   1.21986
   D86       -2.96246   0.00028   0.06039   0.00000   0.06040  -2.90206
   D87        1.21152   0.00002   0.05645   0.00000   0.05644   1.26796
   D88       -0.85197   0.00013   0.05779   0.00000   0.05779  -0.79418
   D89        1.09163   0.00065   0.06682   0.00000   0.06682   1.15846
   D90       -1.01757   0.00039   0.06287   0.00000   0.06286  -0.95471
   D91       -3.08106   0.00050   0.06421   0.00000   0.06421  -3.01685
   D92        3.13857  -0.00003  -0.00092   0.00000  -0.00092   3.13765
   D93       -0.01375  -0.00002   0.00264   0.00000   0.00264  -0.01111
   D94       -1.92925   0.00066  -0.05622   0.00000  -0.05622  -1.98547
   D95        0.27817   0.00042  -0.09880   0.00000  -0.09879   0.17938
   D96        2.29519   0.00062  -0.09746   0.00000  -0.09747   2.19773
   D97        0.25306   0.00006  -0.06029   0.00000  -0.06027   0.19279
   D98        2.46048  -0.00019  -0.10287   0.00000  -0.10285   2.35764
   D99       -1.80568   0.00001  -0.10152   0.00000  -0.10152  -1.90720
   D100       2.26755   0.00028  -0.06139   0.00000  -0.06138   2.20617
   D101      -1.80821   0.00003  -0.10397   0.00000  -0.10396  -1.91217
   D102       0.20881   0.00024  -0.10262   0.00000  -0.10263   0.10618
   D103      -1.19249   0.00018   0.02534   0.00000   0.02534  -1.16715
   D104       1.95983   0.00017   0.02178   0.00000   0.02178   1.98162
   D105       2.93158  -0.00009   0.02375   0.00000   0.02375   2.95533
   D106      -0.19928  -0.00010   0.02019   0.00000   0.02019  -0.17909
   D107       0.87958   0.00018   0.02859   0.00000   0.02859   0.90817
   D108      -2.25129   0.00017   0.02504   0.00000   0.02504  -2.22625
   D109      -3.09135   0.00004   0.02845   0.00000   0.02845  -3.06290
   D110       0.03877   0.00006   0.03225   0.00000   0.03224   0.07102
         Item               Value     Threshold  Converged?
 Maximum Force            0.001946     0.000450     NO 
 RMS     Force            0.000405     0.000300     NO 
 Maximum Displacement     0.564140     0.001800     NO 
 RMS     Displacement     0.154304     0.001200     NO 
 Predicted change in Energy=-1.441903D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 15:41:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719318   -0.084629   -0.375148
      2          6           0       -3.871894   -1.060240   -0.690760
      3          6           0       -3.696987   -2.420717   -0.023364
      4          1           0       -2.733120   -2.874761   -0.238669
      5          1           0       -4.457672   -3.105715   -0.382392
      6          1           0       -3.802181   -2.347429    1.055240
      7          6           0       -5.248649   -0.468906   -0.407072
      8          1           0       -5.369006    0.496582   -0.889721
      9          1           0       -5.423619   -0.344148    0.654465
     10          1           0       -6.012286   -1.133565   -0.798570
     11          6           0       -2.362444    0.078106    1.088365
     12          8           0       -1.224309    0.128791    1.485549
     13          7           0       -1.482497   -0.425239   -1.103159
     14          1           0       -1.385553   -1.428828   -1.152684
     15          1           0       -1.569214   -0.106473   -2.056067
     16         29           0        0.183368    0.444256   -0.296937
     17          1           0        3.495197   -2.390414   -0.886366
     18          1           0        5.108988   -2.168107    0.981579
     19          1           0        5.484447   -0.530293    0.462290
     20          6           0        5.122112   -1.495886    0.129170
     21          6           0        3.748644   -1.396161   -0.524267
     22          1           0        4.015788    0.573458   -1.403128
     23          6           0        3.764393   -0.438489   -1.711367
     24          1           0        2.816235   -0.405278   -2.239161
     25          8           0        3.683298    0.649442    1.723326
     26          6           0        2.626751   -1.077931    0.491636
     27          1           0        5.830413   -1.886864   -0.593786
     28          7           0        1.284715   -1.303199   -0.083093
     29          6           0        2.656264    0.342545    0.993471
     30          8           0        1.776238    1.142334    0.739076
     31          1           0        3.638402    1.567813    2.004498
     32          1           0        4.517114   -0.758072   -2.423816
     33         17           0       -0.390223    2.503501   -1.083144
     34          1           0       -3.806358   -1.202976   -1.767510
     35          1           0       -3.008472    0.911345   -0.699510
     36          8           0       -3.395527    0.213184    1.879361
     37          1           0       -3.099728    0.360412    2.781107
     38          1           0        2.765187   -1.717548    1.356320
     39          1           0        1.367202   -1.779731   -0.968252
     40          1           0        0.764498   -1.926093    0.515900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542680   0.000000
     3  C    2.556736   1.525420   0.000000
     4  H    2.793502   2.189447   1.086992   0.000000
     5  H    3.485527   2.149929   1.084789   1.745874   0.000000
     6  H    2.887710   2.170306   1.086197   1.759310   1.752557
     7  C    2.558555   1.524994   2.522786   3.484878   2.753001
     8  H    2.761057   2.169014   3.472297   4.328708   3.750261
     9  H    2.905288   2.174918   2.784393   3.800062   3.103930
    10  H    3.481837   2.144359   2.760129   3.754754   2.545467
    11  C    1.515160   2.596065   3.043199   3.258502   4.085318
    12  O    2.396412   3.627647   3.858879   3.777666   4.940230
    13  N    1.475039   2.506495   3.170466   2.882977   4.068922
    14  H    2.047038   2.555607   2.757161   2.177632   3.583744
    15  H    2.036837   2.841843   3.743665   3.510133   4.487743
    16  Cu   2.951511   4.343242   4.831156   4.418729   5.843702
    17  H    6.648171   7.488769   7.243839   6.280608   8.000861
    18  H    8.213645   9.202192   8.866731   7.967874   9.708786
    19  H    8.258430   9.442006   9.386601   8.574163  10.304951
    20  C    7.983358   9.041804   8.868770   7.983813   9.727565
    21  C    6.601279   7.629755   7.532466   6.654404   8.383694
    22  H    6.844813   8.086530   8.387832   7.667720   9.293963
    23  C    6.629420   7.729237   7.902580   7.093796   8.745435
    24  H    5.849761   6.896202   7.168948   6.394971   7.978075
    25  O    6.777606   8.113678   8.182018   7.578909   9.209271
    26  C    5.506216   6.605359   6.485211   5.700014   7.420572
    27  H    8.740351   9.737940   9.559379   8.627638  10.362190
    28  N    4.195531   5.197971   5.105856   4.317060   6.026081
    29  C    5.563495   6.886312   7.002383   6.396459   8.024437
    30  O    4.791341   6.228737   6.575168   6.117789   7.626615
    31  H    6.986693   8.400931   8.592353   8.084835   9.648085
    32  H    7.550927   8.571478   8.717683   7.862641   9.498717
    33  Cl   3.553077   4.997625   6.025425   5.926889   6.964088
    34  H    2.090700   1.088145   2.130000   2.506802   2.441963
    35  H    1.086639   2.152376   3.468985   3.823975   4.282233
    36  O    2.372501   2.907586   3.263230   3.802661   4.154368
    37  H    3.210097   3.829929   3.994553   4.440697   4.885261
    38  H    5.978645   6.976635   6.645124   5.840763   7.557766
    39  H    4.463719   5.295546   5.191309   4.306278   6.002552
    40  H    4.040040   4.868456   4.521096   3.701712   5.428582
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785583   0.000000
     8  H    3.784998   1.086095   0.000000
     9  H    2.608220   1.083069   1.759067   0.000000
    10  H    3.129639   1.085442   1.754849   1.755283   0.000000
    11  C    2.820843   3.296320   3.623169   3.120473   4.283691
    12  O    3.600313   4.487156   4.791209   4.306806   5.453023
    13  N    3.706000   3.830188   4.000032   4.316047   4.594941
    14  H    3.399831   4.049802   4.432184   4.555030   4.649649
    15  H    4.437145   4.048306   4.020256   4.718041   4.730444
    16  Cu   5.050395   5.509337   5.584172   5.741519   6.413055
    17  H    7.551384   8.965308   9.322491   9.279366   9.590599
    18  H    8.913278  10.587553  10.972269  10.694374  11.310258
    19  H    9.481299  10.768421  10.985437  10.911346  11.581388
    20  C    9.012532  10.435273  10.727144  10.621435  11.178855
    21  C    7.772690   9.045707   9.319204   9.307338   9.768313
    22  H    8.700333   9.375950   9.399140   9.704539  10.190273
    23  C    8.279566   9.106977   9.217832   9.488183   9.843768
    24  H    7.643851   8.270607   8.344609   8.733384   8.974880
    25  O    8.090734   9.250350   9.423141   9.223103  10.175629
    26  C    6.577267   7.949875   8.265553   8.085382   8.735026
    27  H    9.783572  11.170992  11.454054  11.427656  11.868399
    28  N    5.316270   6.594380   6.939874   6.816561   7.333955
    29  C    6.996520   8.068929   8.244701   8.116094   8.974078
    30  O    6.587652   7.297861   7.356934   7.352192   8.258642
    31  H    8.461235   9.430990   9.521420   9.359402  10.406268
    32  H    9.156449   9.976020  10.082805  10.414668  10.660706
    33  Cl   6.304417   5.735554   5.371538   6.038499   6.702002
    34  H    3.045933   2.114203   2.469996   3.036294   2.410349
    35  H    3.785330   2.647452   2.404231   3.040138   3.635156
    36  O    2.720529   3.021106   3.412147   2.433957   3.979004
    37  H    3.287013   3.933207   4.317770   3.227922   4.850675
    38  H    6.604372   8.300013   8.724228   8.332789   9.056965
    39  H    5.580263   6.767767   7.110855   7.128068   7.409667
    40  H    4.617680   6.255653   6.742773   6.388625   6.948433
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206514   0.000000
    13  N    2.414631   2.659891   0.000000
    14  H    2.871840   3.067971   1.009476   0.000000
    15  H    3.248189   3.566139   1.008546   1.611973   0.000000
    16  Cu   2.921350   2.293104   2.044779   2.588872   2.543498
    17  H    6.656208   5.852017   5.355964   4.981695   5.677398
    18  H    7.802511   6.755766   7.129614   6.876094   7.620762
    19  H    7.895304   6.818273   7.141426   7.114239   7.501724
    20  C    7.708183   6.690022   6.803366   6.633050   7.174927
    21  C    6.489950   5.576298   5.351882   5.172615   5.682369
    22  H    6.865476   6.000066   5.596294   5.765965   5.663998
    23  C    6.755998   5.952245   5.282040   5.273978   5.355037
    24  H    6.174529   5.521294   4.446346   4.459048   4.399428
    25  O    6.105785   4.940873   5.985767   6.187398   6.514914
    26  C    5.156024   4.156285   4.455928   4.350344   5.004063
    27  H    8.591487   7.625981   7.474922   7.252056   7.750002
    28  N    4.072111   3.287314   3.077143   2.879259   3.670107
    29  C    5.026566   3.917483   4.702626   4.907140   5.230293
    30  O    4.287572   3.253885   4.058382   4.492944   4.534797
    31  H    6.250495   5.097651   6.312955   6.647389   6.812539
    32  H    7.769358   7.002399   6.152255   6.075126   6.132145
    33  Cl   3.806265   3.596266   3.125857   4.056936   3.024659
    34  H    3.447039   4.361533   2.539009   2.507851   2.508066
    35  H    2.075605   2.927475   2.068330   2.883686   2.224334
    36  O    1.308121   2.208257   3.600374   3.991177   4.350309
    37  H    1.867796   2.291139   4.280212   4.649139   5.094969
    38  H    5.439557   4.397925   5.075620   4.858714   5.746911
    39  H    4.646665   4.047163   3.158106   2.781152   3.550447
    40  H    3.757964   3.019622   3.150064   2.766615   3.920745
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.398976   0.000000
    18  H    5.720208   2.478499   0.000000
    19  H    5.443125   3.039085   1.758711   0.000000
    20  C    5.323243   2.116210   1.085658   1.083801   0.000000
    21  C    4.018707   1.088067   2.171177   2.176243   1.524251
    22  H    3.990964   3.053293   3.794482   2.618207   2.802513
    23  C    3.950139   2.136142   3.471523   2.773409   2.519736
    24  H    3.380227   2.496359   4.328677   3.799055   3.480731
    25  O    4.046366   4.010810   3.243665   2.495220   3.035449
    26  C    2.984799   2.091816   2.755000   2.909844   2.555953
    27  H    6.116482   2.406740   1.755371   1.753646   1.084997
    28  N    2.076607   2.591045   4.062839   4.304948   3.848091
    29  C    2.791185   3.421500   3.509896   3.007094   3.194879
    30  O    2.024320   4.251728   4.703728   4.077390   4.304308
    31  H    4.300727   4.903587   4.143198   3.191918   3.886452
    32  H    4.974994   2.464266   3.732992   3.052413   2.725460
    33  Cl   2.277634   6.251849   7.505220   6.789994   6.917416
    34  H    4.560029   7.449773   9.379358   9.578285   9.132402
    35  H    3.250858   7.296180   8.843203   8.692397   8.519852
    36  O    4.195015   7.868293   8.877124   9.023014   8.861956
    37  H    4.501123   8.031839   8.775804   8.936348   8.836134
    38  H    3.751326   2.452612   2.415955   3.098909   2.666482
    39  H    2.607345   2.215400   4.237173   4.534230   3.922276
    40  H    2.572347   3.104619   4.376074   4.922301   4.395844
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173284   0.000000
    23  C    1.525316   1.087312   0.000000
    24  H    2.189086   1.759490   1.085667   0.000000
    25  O    3.039809   3.145002   3.603788   4.191126   0.000000
    26  C    1.546600   2.871696   2.560535   2.818797   2.370058
    27  H    2.139949   3.162449   2.759567   3.740003   4.051167
    28  N    2.504840   3.566945   3.089952   2.792928   3.581782
    29  C    2.553414   2.765015   3.025577   3.321858   1.296794
    30  O    3.454038   3.150911   3.529368   3.513772   2.201947
    31  H    3.897685   3.569745   4.224782   4.751599   0.961498
    32  H    2.146157   1.751030   1.084576   1.746868   4.458154
    33  Cl   5.714011   4.820828   5.129406   4.480931   5.282744
    34  H    7.659048   8.029598   7.609458   6.687115   8.468314
    35  H    7.142402   7.067494   6.979800   6.166947   7.121694
    36  O    7.707567   8.113699   8.036321   7.478684   7.093972
    37  H    7.804566   8.257347   8.242374   7.796666   6.871091
    38  H    2.146412   3.798324   3.470607   3.827812   2.565202
    39  H    2.452654   3.569541   2.845641   2.367282   4.302299
    40  H    3.204357   4.527837   4.021574   3.756710   4.075617
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.477925   0.000000
    28  N    1.477200   4.611382   0.000000
    29  C    1.506806   4.191046   2.397627   0.000000
    30  O    2.390435   5.233440   2.626441   1.216070   0.000000
    31  H    3.211255   4.846729   4.259178   1.867633   2.291284
    32  H    3.489361   2.519510   4.027971   4.043757   4.596502
    33  Cl   4.940518   7.629618   4.277439   4.273540   3.141148
    34  H    6.819403   9.732043   5.363424   7.195633   6.553535
    35  H    6.093586   9.271841   4.869870   5.939609   5.001633
    36  O    6.313524   9.779807   5.296726   6.117656   5.376869
    37  H    6.332699   9.807526   5.494960   6.027222   5.343813
    38  H    1.084414   3.636921   2.106038   2.094638   3.088355
    39  H    2.051891   4.480173   1.008659   3.164505   3.408921
    40  H    2.046449   5.186178   1.008670   2.992252   3.238622
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.078567   0.000000
    33  Cl   5.161285   6.042947   0.000000
    34  H    8.793735   8.361151   5.086876   0.000000
    35  H    7.205800   7.899027   3.088263   2.499519   0.000000
    36  O    7.164275   9.059280   4.801442   3.933695   2.699596
    37  H    6.889364   9.292928   5.183309   4.861422   3.525132
    38  H    3.460670   4.275426   5.807310   7.294402   6.668782
    39  H    5.020124   3.617235   4.631179   5.266610   5.143991
    40  H    4.762629   4.907986   4.848879   5.160385   4.874790
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960375   0.000000
    38  H    6.477321   6.383194   0.000000
    39  H    5.896117   6.212196   2.713276   0.000000
    40  H    4.872508   5.029066   2.180036   1.608535   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.03D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.740095   -0.005798   -0.351820
      2          6           0       -3.896417   -0.963815   -0.705353
      3          6           0       -3.720733   -2.353728   -0.101879
      4          1           0       -2.759007   -2.799222   -0.343064
      5          1           0       -4.484797   -3.020174   -0.487655
      6          1           0       -3.819899   -2.329683    0.979515
      7          6           0       -5.270363   -0.383542   -0.387291
      8          1           0       -5.391321    0.603243   -0.824588
      9          1           0       -5.439289   -0.307170    0.679794
     10          1           0       -6.037513   -1.028177   -0.804556
     11          6           0       -2.374918    0.089132    1.115608
     12          8           0       -1.234533    0.119487    1.508388
     13          7           0       -1.507974   -0.315019   -1.101488
     14          1           0       -1.413407   -1.315468   -1.197413
     15          1           0       -1.599210    0.047181   -2.038319
     16         29           0        0.164076    0.513593   -0.265562
     17          1           0        3.466693   -2.297243   -1.002388
     18          1           0        5.091094   -2.163632    0.864809
     19          1           0        5.467154   -0.504465    0.418927
     20          6           0        5.100986   -1.453132    0.043990
     21          6           0        3.724193   -1.321072   -0.596588
     22          1           0        3.990678    0.686206   -1.385880
     23          6           0        3.735487   -0.310109   -1.738699
     24          1           0        2.784541   -0.251029   -2.259165
     25          8           0        3.675378    0.619649    1.742569
     26          6           0        2.608518   -1.047596    0.439005
     27          1           0        5.804518   -1.811922   -0.700008
     28          7           0        1.262903   -1.243848   -0.137991
     29          6           0        2.643743    0.348370    1.005133
     30          8           0        1.764024    1.160587    0.792471
     31          1           0        3.633940    1.524272    2.065708
     32          1           0        4.483645   -0.598143   -2.469179
     33         17           0       -0.409466    2.607715   -0.953545
     34          1           0       -3.837044   -1.057246   -1.787852
     35          1           0       -3.028922    1.004508   -0.628670
     36          8           0       -3.403392    0.189778    1.917662
     37          1           0       -3.102380    0.295039    2.823549
     38          1           0        2.750319   -1.726367    1.272741
     39          1           0        1.339570   -1.679525   -1.044469
     40          1           0        0.744650   -1.892539    0.434746
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6090780      0.1764631      0.1664849
 Leave Link  202 at Tue Aug  3 15:41:24 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2160.8047376719 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2770
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       6.75%
 GePol: Cavity surface area                          =    368.974 Ang**2
 GePol: Cavity volume                                =    400.777 Ang**3
 Leave Link  301 at Tue Aug  3 15:41:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.56D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 15:41:26 2021, MaxMem=  4294967296 cpu:        22.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 15:41:27 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.002165   -0.000325    0.000278 Ang=   0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999666   -0.025498    0.003308   -0.002745 Ang=  -2.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 8.74D-02
 Max alpha theta=  4.338 degrees.
 Max  beta theta=  4.382 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Aug  3 15:41:30 2021, MaxMem=  4294967296 cpu:        49.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23018700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.99D-15 for   2763.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   2277     52.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   2763.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.88D-12 for   1977   1969.
 E= -2905.10403446457    
 DIIS: error= 8.08D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10403446457     IErMin= 1 ErrMin= 8.08D-05
 ErrMax= 8.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 3.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   320.523 Goal=   None    Shift=    0.000
 Gap=   324.408 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=2.80D-02              OVMax= 5.94D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.85D-05    CP:  1.00D+00
 E= -2905.10404309445     Delta-E=       -0.000008629880 Rises=F Damp=F
 DIIS: error= 8.64D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10404309445     IErMin= 2 ErrMin= 8.64D-06
 ErrMax= 8.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 3.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.773D-02 0.101D+01
 Coeff:     -0.773D-02 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.22D-06 MaxDP=1.02D-03 DE=-8.63D-06 OVMax= 9.60D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.65D-06    CP:  1.00D+00  1.03D+00
 E= -2905.10404318374     Delta-E=       -0.000000089295 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10404318374     IErMin= 2 ErrMin= 8.64D-06
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-07 BMatP= 8.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-01 0.527D+00 0.501D+00
 Coeff:     -0.279D-01 0.527D+00 0.501D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=1.22D-03 DE=-8.93D-08 OVMax= 5.29D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  1.00D+00  1.04D+00  5.49D-01
 E= -2905.10404331500     Delta-E=       -0.000000131255 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10404331500     IErMin= 4 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 8.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-01 0.172D+00 0.224D+00 0.616D+00
 Coeff:     -0.119D-01 0.172D+00 0.224D+00 0.616D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.00D-07 MaxDP=2.40D-04 DE=-1.31D-07 OVMax= 1.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  1.00D+00  1.05D+00  5.35D-01  1.14D+00
 E= -2905.10404331776     Delta-E=       -0.000000002764 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10404331776     IErMin= 5 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.337D-01 0.690D-02 0.360D+00 0.667D+00
 Coeff:      0.190D-03-0.337D-01 0.690D-02 0.360D+00 0.667D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=4.91D-05 DE=-2.76D-09 OVMax= 9.12D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.00D+00  1.05D+00  5.58D-01  1.21D+00  9.97D-01
 E= -2905.10404331925     Delta-E=       -0.000000001490 Rises=F Damp=F
 DIIS: error= 6.24D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10404331925     IErMin= 6 ErrMin= 6.24D-07
 ErrMax= 6.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-03-0.224D-01-0.843D-02 0.104D+00 0.272D+00 0.653D+00
 Coeff:      0.688D-03-0.224D-01-0.843D-02 0.104D+00 0.272D+00 0.653D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.60D-08 MaxDP=9.11D-06 DE=-1.49D-09 OVMax= 6.47D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.77D-08    CP:  1.00D+00  1.05D+00  5.61D-01  1.22D+00  1.05D+00
                    CP:  1.04D+00
 E= -2905.10404331950     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 6.12D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10404331950     IErMin= 7 ErrMin= 6.12D-07
 ErrMax= 6.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.119D-02-0.394D-02-0.308D-01-0.322D-01 0.179D+00
 Coeff-Com:  0.889D+00
 Coeff:      0.185D-03-0.119D-02-0.394D-02-0.308D-01-0.322D-01 0.179D+00
 Coeff:      0.889D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=7.01D-06 DE=-2.49D-10 OVMax= 8.64D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.00D+00  1.05D+00  5.61D-01  1.23D+00  1.08D+00
                    CP:  1.14D+00  1.29D+00
 E= -2905.10404331967     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 5.33D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10404331967     IErMin= 8 ErrMin= 5.33D-07
 ErrMax= 5.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-03 0.924D-02 0.224D-02-0.560D-01-0.129D+00-0.220D+00
 Coeff-Com:  0.319D+00 0.107D+01
 Coeff:     -0.226D-03 0.924D-02 0.224D-02-0.560D-01-0.129D+00-0.220D+00
 Coeff:      0.319D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.31D-08 MaxDP=5.78D-06 DE=-1.66D-10 OVMax= 1.18D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00  1.05D+00  5.62D-01  1.23D+00  1.08D+00
                    CP:  1.23D+00  1.70D+00  1.66D+00
 E= -2905.10404331998     Delta-E=       -0.000000000317 Rises=F Damp=F
 DIIS: error= 4.49D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10404331998     IErMin= 9 ErrMin= 4.49D-07
 ErrMax= 4.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-03 0.469D-02 0.641D-02 0.239D-01 0.800D-02-0.303D+00
 Coeff-Com: -0.113D+01 0.269D+00 0.212D+01
 Coeff:     -0.335D-03 0.469D-02 0.641D-02 0.239D-01 0.800D-02-0.303D+00
 Coeff:     -0.113D+01 0.269D+00 0.212D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.20D-08 MaxDP=1.30D-05 DE=-3.17D-10 OVMax= 2.94D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.17D-08    CP:  1.00D+00  1.05D+00  5.64D-01  1.24D+00  1.13D+00
                    CP:  1.38D+00  2.25D+00  3.00D+00  2.63D+00
 E= -2905.10404332048     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10404332048     IErMin=10 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 9.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04-0.442D-02 0.269D-03 0.452D-01 0.809D-01 0.486D-01
 Coeff-Com: -0.627D+00-0.631D+00 0.759D+00 0.133D+01
 Coeff:      0.295D-04-0.442D-02 0.269D-03 0.452D-01 0.809D-01 0.486D-01
 Coeff:     -0.627D+00-0.631D+00 0.759D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.90D-08 MaxDP=1.10D-05 DE=-4.97D-10 OVMax= 2.43D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  1.00D+00  1.05D+00  5.66D-01  1.24D+00  1.12D+00
                    CP:  1.43D+00  2.70D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2905.10404332078     Delta-E=       -0.000000000301 Rises=F Damp=F
 DIIS: error= 8.19D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10404332078     IErMin=11 ErrMin= 8.19D-08
 ErrMax= 8.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-04-0.297D-02-0.133D-02 0.171D-01 0.328D-01 0.832D-01
 Coeff-Com: -0.839D-01-0.318D+00-0.496D-01 0.575D+00 0.747D+00
 Coeff:      0.807D-04-0.297D-02-0.133D-02 0.171D-01 0.328D-01 0.832D-01
 Coeff:     -0.839D-01-0.318D+00-0.496D-01 0.575D+00 0.747D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=3.38D-06 DE=-3.01D-10 OVMax= 5.05D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.51D-09    CP:  1.00D+00  1.05D+00  5.65D-01  1.24D+00  1.11D+00
                    CP:  1.44D+00  2.74D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.21D+00
 E= -2905.10404332076     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 4.82D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10404332078     IErMin=12 ErrMin= 4.82D-08
 ErrMax= 4.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 6.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05 0.645D-03-0.258D-03-0.713D-02-0.150D-01 0.243D-02
 Coeff-Com:  0.115D+00 0.106D+00-0.168D+00-0.220D+00 0.761D-01 0.111D+01
 Coeff:      0.111D-05 0.645D-03-0.258D-03-0.713D-02-0.150D-01 0.243D-02
 Coeff:      0.115D+00 0.106D+00-0.168D+00-0.220D+00 0.761D-01 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=2.65D-06 DE= 2.55D-11 OVMax= 1.96D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.54D-09    CP:  1.00D+00  1.05D+00  5.66D-01  1.24D+00  1.11D+00
                    CP:  1.46D+00  2.70D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.27D+00  1.33D+00
 E= -2905.10404332071     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 3.51D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10404332078     IErMin=13 ErrMin= 3.51D-08
 ErrMax= 3.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04 0.724D-03 0.175D-03-0.492D-02-0.102D-01-0.143D-01
 Coeff-Com:  0.406D-01 0.877D-01-0.279D-01-0.166D+00-0.135D+00 0.299D+00
 Coeff-Com:  0.930D+00
 Coeff:     -0.146D-04 0.724D-03 0.175D-03-0.492D-02-0.102D-01-0.143D-01
 Coeff:      0.406D-01 0.877D-01-0.279D-01-0.166D+00-0.135D+00 0.299D+00
 Coeff:      0.930D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.07D-09 MaxDP=7.21D-07 DE= 4.37D-11 OVMax= 9.20D-07

 Error on total polarization charges =  0.01657
 SCF Done:  E(UBHandHLYP) =  -2905.10404332     A.U. after   13 cycles
            NFock= 13  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900701220848D+03 PE=-1.119598045606D+04 EE= 3.229370454222D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 15:47:54 2021, MaxMem=  4294967296 cpu:      6054.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12904220D+03


 **** Warning!!: The largest beta MO coefficient is  0.12818896D+03

 Leave Link  801 at Tue Aug  3 15:47:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 15:47:55 2021, MaxMem=  4294967296 cpu:        20.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 15:47:55 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 16:02:34 2021, MaxMem=  4294967296 cpu:     13968.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.53D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.40D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.17D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-03 5.11D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-05 5.27D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-07 4.48D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.53D-09 4.08D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-11 3.06D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-13 2.97D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.22D-15 4.08D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.13D-16 1.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 17:29:30 2021, MaxMem=  4294967296 cpu:     83032.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Aug  3 17:29:48 2021, MaxMem=  4294967296 cpu:       296.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 17:29:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 17:39:49 2021, MaxMem=  4294967296 cpu:      9584.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.66680944D-01-4.52653810D+00 4.57747125D-01
 Polarizability= 2.40243875D+02-6.03107499D+00 2.10698980D+02
                 7.30379086D+00-1.29750621D+00 1.99375598D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000042920    0.000048165   -0.000063756
      2        6          -0.000026179    0.000019142   -0.000020741
      3        6          -0.000002860   -0.000144990    0.000104624
      4        1          -0.000046518    0.000019771    0.000019145
      5        1          -0.000010518    0.000003979    0.000000432
      6        1           0.000012407    0.000006085   -0.000007584
      7        6           0.000003296   -0.000007693   -0.000000999
      8        1           0.000002487    0.000026524    0.000004894
      9        1          -0.000001080    0.000002677    0.000006370
     10        1           0.000004709    0.000008400   -0.000002971
     11        6           0.000010124    0.000076873    0.000032974
     12        8           0.000072922    0.000007488    0.000029200
     13        7          -0.000002191    0.000100566   -0.000106418
     14        1           0.000078705   -0.000105614   -0.000063406
     15        1          -0.000043643   -0.000022853   -0.000032602
     16       29          -0.000198965   -0.000091104    0.000007034
     17        1           0.000010272    0.000051097   -0.000029424
     18        1          -0.000030315    0.000015067    0.000000949
     19        1          -0.000026838   -0.000005895    0.000003399
     20        6          -0.000019931   -0.000029442    0.000017609
     21        6           0.000069166    0.000076185    0.000013862
     22        1          -0.000002033   -0.000028429   -0.000023734
     23        6           0.000145311   -0.000041054   -0.000057683
     24        1          -0.000042974    0.000111849    0.000009792
     25        8           0.000061402    0.000035051    0.000034705
     26        6           0.000079247   -0.000024002    0.000044029
     27        1           0.000002676   -0.000000209   -0.000001414
     28        7           0.000011857    0.000044119   -0.000229742
     29        6          -0.000044298   -0.000078328   -0.000007070
     30        8          -0.000065224    0.000023953    0.000070153
     31        1           0.000027039    0.000054475   -0.000019705
     32        1           0.000009264    0.000003430    0.000004543
     33       17           0.000003833    0.000056599    0.000034044
     34        1           0.000007364   -0.000018676    0.000027094
     35        1           0.000054016   -0.000013520    0.000025364
     36        8          -0.000008405   -0.000043171    0.000012305
     37        1          -0.000004613   -0.000006031   -0.000009667
     38        1          -0.000013611   -0.000083611   -0.000032606
     39        1          -0.000042640   -0.000208938    0.000070173
     40        1           0.000009655    0.000162063    0.000136831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000229742 RMS     0.000059196
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 17:39:49 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000466172 RMS     0.000067566
 Search for a local minimum.
 Step number  11 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .67566D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---   -0.00001   0.00098   0.00183   0.00195   0.00243
     Eigenvalues ---    0.00262   0.00282   0.00326   0.00329   0.00505
     Eigenvalues ---    0.00706   0.01013   0.01280   0.01514   0.01961
     Eigenvalues ---    0.02000   0.02200   0.02496   0.03111   0.03626
     Eigenvalues ---    0.03727   0.03831   0.03885   0.04091   0.04360
     Eigenvalues ---    0.04500   0.04570   0.04579   0.04616   0.04724
     Eigenvalues ---    0.04750   0.04782   0.04816   0.04841   0.04875
     Eigenvalues ---    0.04898   0.04989   0.05002   0.05028   0.05088
     Eigenvalues ---    0.05367   0.05683   0.05902   0.05995   0.06093
     Eigenvalues ---    0.06272   0.07219   0.08035   0.08891   0.09581
     Eigenvalues ---    0.11107   0.12638   0.12643   0.12967   0.13085
     Eigenvalues ---    0.13287   0.13524   0.14001   0.14110   0.14386
     Eigenvalues ---    0.15191   0.15258   0.15605   0.15660   0.16062
     Eigenvalues ---    0.16180   0.16994   0.17279   0.19112   0.19322
     Eigenvalues ---    0.19743   0.19874   0.20638   0.21002   0.24764
     Eigenvalues ---    0.25516   0.26168   0.27289   0.27494   0.30336
     Eigenvalues ---    0.30585   0.31334   0.31653   0.32116   0.34027
     Eigenvalues ---    0.34318   0.34871   0.34935   0.34981   0.35001
     Eigenvalues ---    0.35186   0.35239   0.35297   0.35371   0.35518
     Eigenvalues ---    0.35707   0.35802   0.36027   0.36160   0.36200
     Eigenvalues ---    0.36320   0.36635   0.38481   0.46986   0.47068
     Eigenvalues ---    0.47437   0.47473   0.48394   0.50313   0.55013
     Eigenvalues ---    0.55052   0.70790   0.81217   0.89048
 Eigenvalue     1 is  -1.26D-05 should be greater than     0.000000 Eigenvector:
                          D62      D102      D101       D96       D95
   1                    0.24396  -0.24319  -0.24282  -0.24114  -0.24078
                          D61       D99       D98       D56       D55
   1                    0.24044  -0.22628  -0.22591   0.21928   0.21576
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.47262385D-05 EMin=-1.25807765D-05
 Quintic linear search produced a step of  0.00680.
 Iteration  1 RMS(Cart)=  0.13165313 RMS(Int)=  0.00553820
 Iteration  2 RMS(Cart)=  0.01054402 RMS(Int)=  0.00055718
 Iteration  3 RMS(Cart)=  0.00006049 RMS(Int)=  0.00055519
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00055519
 ITry= 1 IFail=0 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 3.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91524   0.00006   0.00002   0.00141   0.00144   2.91668
    R2        2.86324   0.00008  -0.00001   0.00074   0.00073   2.86396
    R3        2.78742   0.00005   0.00002   0.00088   0.00090   2.78832
    R4        2.05345  -0.00003  -0.00001  -0.00027  -0.00028   2.05317
    R5        2.88263   0.00013   0.00002   0.00062   0.00063   2.88326
    R6        2.88182   0.00001  -0.00001  -0.00028  -0.00028   2.88154
    R7        2.05630  -0.00002   0.00000  -0.00021  -0.00021   2.05608
    R8        2.05412  -0.00005   0.00001  -0.00016  -0.00015   2.05396
    R9        2.04995   0.00001   0.00000  -0.00007  -0.00007   2.04988
   R10        2.05261  -0.00001   0.00000   0.00007   0.00007   2.05269
   R11        2.05242   0.00003   0.00000   0.00001   0.00001   2.05243
   R12        2.04670   0.00000   0.00000   0.00003   0.00003   2.04673
   R13        2.05119  -0.00001   0.00000   0.00003   0.00003   2.05121
   R14        2.27998   0.00008  -0.00001   0.00031   0.00030   2.28028
   R15        2.47199   0.00001   0.00001  -0.00020  -0.00019   2.47180
   R16        1.90763   0.00011   0.00000  -0.00029  -0.00029   1.90735
   R17        1.90588   0.00003   0.00000  -0.00006  -0.00006   1.90581
   R18        3.86407  -0.00001   0.00003   0.00262   0.00265   3.86672
   R19        3.92422   0.00003  -0.00003   0.00248   0.00162   3.92584
   R20        3.82541   0.00004   0.00001   0.01421   0.01472   3.84013
   R21        4.30411   0.00004   0.00001  -0.00324  -0.00323   4.30087
   R22        2.05615  -0.00004   0.00000   0.00045   0.00044   2.05659
   R23        2.05160   0.00000   0.00000  -0.00013  -0.00013   2.05146
   R24        2.04809  -0.00002   0.00000   0.00065   0.00065   2.04873
   R25        2.88042  -0.00005   0.00000  -0.00042  -0.00042   2.87999
   R26        2.05035   0.00000   0.00000  -0.00013  -0.00013   2.05022
   R27        2.88243   0.00007   0.00000  -0.00055  -0.00055   2.88188
   R28        2.92265   0.00008  -0.00001   0.00122   0.00122   2.92387
   R29        2.05472  -0.00003   0.00000  -0.00029  -0.00029   2.05443
   R30        2.05161   0.00003   0.00000   0.00033   0.00033   2.05194
   R31        2.04955   0.00000   0.00000  -0.00013  -0.00013   2.04942
   R32        2.45058   0.00010   0.00000  -0.00018  -0.00018   2.45041
   R33        1.81697   0.00004   0.00000   0.00014   0.00014   1.81711
   R34        2.79150   0.00014   0.00001  -0.00173  -0.00239   2.78911
   R35        2.84745   0.00004   0.00001  -0.00089  -0.00049   2.84696
   R36        2.04925   0.00002   0.00000  -0.00095  -0.00095   2.04829
   R37        1.90609   0.00003   0.00001  -0.00043  -0.00042   1.90567
   R38        1.90611  -0.00002  -0.00001   0.00238   0.00237   1.90848
   R39        2.29804   0.00008  -0.00001   0.00052   0.00142   2.29946
   R40        1.81484  -0.00001   0.00000  -0.00001  -0.00001   1.81484
    A1        2.02808  -0.00008  -0.00015  -0.00499  -0.00514   2.02294
    A2        1.96000   0.00023  -0.00002  -0.00129  -0.00131   1.95870
    A3        1.89628  -0.00002   0.00004   0.00037   0.00041   1.89669
    A4        1.87972  -0.00010   0.00006   0.00560   0.00566   1.88538
    A5        1.82612   0.00004   0.00006  -0.00005   0.00000   1.82612
    A6        1.86236  -0.00009   0.00004   0.00082   0.00086   1.86322
    A7        1.97018   0.00010  -0.00003  -0.00114  -0.00118   1.96901
    A8        1.97275  -0.00009  -0.00001   0.00075   0.00074   1.97349
    A9        1.81358   0.00000   0.00002   0.00004   0.00005   1.81363
   A10        1.94761  -0.00002   0.00000  -0.00008  -0.00008   1.94753
   A11        1.88498  -0.00001   0.00002   0.00054   0.00056   1.88554
   A12        1.86431   0.00002   0.00002  -0.00003  -0.00001   1.86430
   A13        1.96877   0.00001   0.00002  -0.00009  -0.00007   1.96870
   A14        1.91556  -0.00001   0.00001   0.00012   0.00013   1.91569
   A15        1.94247  -0.00001  -0.00003  -0.00025  -0.00028   1.94220
   A16        1.86762   0.00001   0.00003   0.00065   0.00068   1.86830
   A17        1.88678   0.00000  -0.00003  -0.00023  -0.00026   1.88652
   A18        1.87900   0.00001   0.00000  -0.00018  -0.00018   1.87882
   A19        1.94129   0.00000  -0.00001  -0.00025  -0.00025   1.94104
   A20        1.95286   0.00000  -0.00001   0.00021   0.00020   1.95306
   A21        1.90774   0.00001   0.00001  -0.00023  -0.00022   1.90752
   A22        1.89152  -0.00001   0.00000   0.00014   0.00014   1.89166
   A23        1.88189   0.00000   0.00001   0.00007   0.00008   1.88196
   A24        1.88640   0.00000   0.00000   0.00006   0.00006   1.88646
   A25        2.14680   0.00002   0.00005   0.00368   0.00372   2.15052
   A26        1.99232  -0.00003  -0.00004  -0.00310  -0.00314   1.98917
   A27        2.14312   0.00001   0.00000  -0.00057  -0.00056   2.14256
   A28        1.91167   0.00023  -0.00001   0.00376   0.00378   1.91545
   A29        1.89784   0.00009   0.00001  -0.00141  -0.00152   1.89632
   A30        1.97178  -0.00047   0.00007   0.00495   0.00497   1.97675
   A31        1.85056  -0.00010  -0.00002  -0.00207  -0.00204   1.84852
   A32        1.94320   0.00007  -0.00009   0.00053   0.00044   1.94364
   A33        1.88408   0.00019   0.00004  -0.00645  -0.00637   1.87771
   A34        1.68591   0.00007  -0.00011  -0.00143  -0.00125   1.68466
   A35        1.61399  -0.00003   0.00008  -0.00375  -0.00457   1.60942
   A36        1.38997  -0.00003   0.00004  -0.00744  -0.00873   1.38125
   A37        2.76499  -0.00002  -0.00020   0.03654   0.03587   2.80086
   A38        1.63388   0.00003   0.00008  -0.00180   0.00127   1.63515
   A39        1.89058   0.00002   0.00001  -0.00013  -0.00012   1.89046
   A40        1.94573  -0.00004  -0.00001   0.00021   0.00020   1.94593
   A41        1.88382   0.00002   0.00000   0.00085   0.00085   1.88467
   A42        1.95489  -0.00002  -0.00001  -0.00163  -0.00164   1.95326
   A43        1.88347   0.00001   0.00000  -0.00060  -0.00060   1.88287
   A44        1.90304   0.00002   0.00001   0.00135   0.00136   1.90439
   A45        1.86792   0.00003   0.00001   0.00106   0.00106   1.86898
   A46        1.89349  -0.00002   0.00002  -0.00206  -0.00204   1.89145
   A47        1.81074  -0.00001   0.00002  -0.00023  -0.00023   1.81052
   A48        1.94487  -0.00004  -0.00001   0.00013   0.00013   1.94500
   A49        1.96655  -0.00014   0.00001  -0.00798  -0.00798   1.95857
   A50        1.97090   0.00017  -0.00004   0.00883   0.00879   1.97970
   A51        1.94560  -0.00001  -0.00003   0.00163   0.00161   1.94721
   A52        1.96984   0.00008   0.00003  -0.00219  -0.00216   1.96768
   A53        1.91070  -0.00001   0.00001  -0.00114  -0.00113   1.90957
   A54        1.88732  -0.00006  -0.00002   0.00033   0.00031   1.88763
   A55        1.87548  -0.00001   0.00000   0.00017   0.00017   1.87566
   A56        1.87108   0.00001   0.00001   0.00130   0.00130   1.87238
   A57        1.93226   0.00002   0.00001   0.00050   0.00051   1.93277
   A58        1.95204   0.00022   0.00001  -0.00278  -0.00201   1.95003
   A59        1.98071  -0.00008  -0.00005  -0.00541  -0.00479   1.97592
   A60        1.88578  -0.00006   0.00005  -0.00518  -0.00563   1.88015
   A61        1.86621  -0.00006   0.00004  -0.00744  -0.00945   1.85676
   A62        1.91374  -0.00010  -0.00004   0.01023   0.01065   1.92439
   A63        1.86290   0.00007  -0.00001   0.01200   0.01256   1.87547
   A64        1.97531   0.00006   0.00001  -0.00682  -0.01182   1.96349
   A65        1.92897   0.00004  -0.00023   0.04972   0.05124   1.98020
   A66        1.88313  -0.00005   0.00022  -0.04250  -0.04115   1.84198
   A67        1.91684   0.00001   0.00001  -0.00080   0.00038   1.91721
   A68        1.90888  -0.00007  -0.00001  -0.00035   0.00005   1.90893
   A69        1.84581   0.00001   0.00001  -0.00004  -0.00012   1.84570
   A70        2.01092   0.00005  -0.00001   0.00120   0.00205   2.01298
   A71        2.13556  -0.00004   0.00000   0.00259   0.00345   2.13902
   A72        2.13667  -0.00001   0.00001  -0.00373  -0.00548   2.13119
   A73        2.03721   0.00005  -0.00001  -0.00258  -0.00498   2.03223
   A74        1.91809   0.00000   0.00000   0.00042   0.00043   1.91852
   A75        3.07588   0.00004  -0.00007  -0.00887  -0.00997   3.06591
   A76        3.27251   0.00010   0.00025  -0.02906  -0.02902   3.24350
    D1       -0.88187   0.00005   0.00040   0.00767   0.00807  -0.87380
    D2        1.34929   0.00003   0.00036   0.00722   0.00758   1.35686
    D3       -2.91955   0.00001   0.00038   0.00757   0.00795  -2.91160
    D4        1.29306   0.00005   0.00033   0.01016   0.01050   1.30356
    D5       -2.75896   0.00003   0.00029   0.00971   0.01001  -2.74896
    D6       -0.74462   0.00001   0.00031   0.01006   0.01038  -0.73424
    D7       -2.93421   0.00006   0.00039   0.01065   0.01104  -2.92317
    D8       -0.70305   0.00004   0.00035   0.01020   0.01055  -0.69250
    D9        1.31130   0.00002   0.00037   0.01055   0.01092   1.32222
   D10        2.40661   0.00008  -0.00066  -0.02481  -0.02547   2.38114
   D11       -0.78064   0.00010  -0.00057  -0.02447  -0.02504  -0.80568
   D12        0.19110  -0.00009  -0.00055  -0.02402  -0.02457   0.16654
   D13       -2.99614  -0.00006  -0.00046  -0.02368  -0.02414  -3.02028
   D14       -1.78592   0.00003  -0.00065  -0.02729  -0.02794  -1.81385
   D15        1.31002   0.00006  -0.00056  -0.02695  -0.02751   1.28252
   D16       -0.65057   0.00000   0.00074   0.05409   0.05484  -0.59572
   D17        1.36440   0.00006   0.00071   0.05288   0.05362   1.41802
   D18       -2.82752   0.00006   0.00081   0.04694   0.04771  -2.77981
   D19        1.60411  -0.00001   0.00057   0.05099   0.05157   1.65568
   D20       -2.66411   0.00005   0.00053   0.04979   0.05035  -2.61376
   D21       -0.57284   0.00006   0.00064   0.04385   0.04444  -0.52841
   D22       -2.72650  -0.00005   0.00068   0.05384   0.05454  -2.67196
   D23       -0.71153   0.00001   0.00065   0.05264   0.05332  -0.65822
   D24        1.37973   0.00002   0.00075   0.04670   0.04741   1.42714
   D25       -0.92886  -0.00004   0.00037   0.00068   0.00105  -0.92781
   D26       -3.00955  -0.00004   0.00031  -0.00016   0.00014  -3.00941
   D27        1.19544  -0.00004   0.00032   0.00014   0.00046   1.19590
   D28        3.11006   0.00002   0.00041   0.00069   0.00110   3.11116
   D29        1.02937   0.00002   0.00035  -0.00016   0.00019   1.02957
   D30       -1.04882   0.00002   0.00036   0.00014   0.00051  -1.04832
   D31        1.06605   0.00001   0.00038   0.00043   0.00081   1.06687
   D32       -1.01463   0.00001   0.00032  -0.00042  -0.00009  -1.01473
   D33       -3.09283   0.00001   0.00033  -0.00011   0.00022  -3.09261
   D34        0.90464  -0.00003   0.00012   0.00066   0.00078   0.90542
   D35       -1.21366  -0.00002   0.00014   0.00051   0.00064  -1.21302
   D36        2.98067  -0.00003   0.00013   0.00045   0.00058   2.98125
   D37       -3.13565   0.00001   0.00007  -0.00035  -0.00028  -3.13593
   D38        1.02923   0.00001   0.00008  -0.00050  -0.00042   1.02881
   D39       -1.05962   0.00001   0.00008  -0.00056  -0.00048  -1.06010
   D40       -1.07917   0.00000   0.00010   0.00024   0.00034  -1.07883
   D41        3.08571   0.00001   0.00011   0.00009   0.00020   3.08591
   D42        0.99685   0.00000   0.00011   0.00003   0.00014   0.99700
   D43       -3.08677  -0.00002  -0.00011  -0.00099  -0.00111  -3.08788
   D44        0.00928   0.00001  -0.00002  -0.00053  -0.00055   0.00873
   D45        2.20696   0.00003   0.00009  -0.06881  -0.06836   2.13860
   D46       -1.27693   0.00003  -0.00015  -0.03087  -0.03128  -1.30821
   D47        0.04727   0.00003   0.00012  -0.07792  -0.07749  -0.03022
   D48        2.84656   0.00003  -0.00012  -0.03997  -0.04041   2.80615
   D49       -1.97707  -0.00001   0.00017  -0.07189  -0.07152  -2.04859
   D50        0.82222  -0.00001  -0.00007  -0.03394  -0.03444   0.78778
   D51        2.20839   0.00002  -0.00033   0.02228   0.02164   2.23003
   D52        0.09773   0.00001  -0.00022   0.00689   0.00669   0.10442
   D53       -1.94762  -0.00006  -0.00021   0.01858   0.01877  -1.92885
   D54        3.13520   0.00011   0.00066  -0.16085  -0.15999   2.97522
   D55        0.97700   0.00003   0.00082  -0.19276  -0.19173   0.78527
   D56       -1.03339   0.00002   0.00081  -0.19518  -0.19417  -1.22756
   D57       -0.13731   0.00001   0.00042  -0.13179  -0.13097  -0.26828
   D58       -2.29552  -0.00007   0.00058  -0.16370  -0.16271  -2.45823
   D59        1.97728  -0.00008   0.00056  -0.16612  -0.16515   1.81213
   D60        1.14134   0.00003   0.00102  -0.19179  -0.19123   0.95010
   D61       -1.01687  -0.00006   0.00118  -0.22370  -0.22298  -1.23985
   D62       -3.02726  -0.00006   0.00117  -0.22612  -0.22541   3.03051
   D63        0.04025  -0.00004  -0.00035   0.08702   0.08639   0.12664
   D64       -2.74069  -0.00002  -0.00009   0.04532   0.04544  -2.69525
   D65       -1.08615   0.00000   0.00011   0.00243   0.00254  -1.08361
   D66        3.12958   0.00003   0.00008   0.00420   0.00429   3.13387
   D67        0.89320  -0.00006   0.00014  -0.00134  -0.00120   0.89200
   D68        3.07535   0.00003   0.00011   0.00361   0.00372   3.07907
   D69        1.00790   0.00005   0.00008   0.00538   0.00547   1.01337
   D70       -1.22848  -0.00004   0.00014  -0.00016  -0.00002  -1.22850
   D71        0.99199   0.00001   0.00011   0.00448   0.00459   0.99657
   D72       -1.07547   0.00003   0.00008   0.00626   0.00634  -1.06913
   D73        2.97134  -0.00006   0.00014   0.00071   0.00085   2.97219
   D74       -3.13929   0.00004   0.00027   0.01658   0.01685  -3.12244
   D75        1.01580   0.00007   0.00030   0.01652   0.01683   1.03263
   D76       -1.06663   0.00002   0.00026   0.01707   0.01734  -1.04930
   D77       -1.08722   0.00005   0.00029   0.01668   0.01696  -1.07026
   D78        3.06787   0.00008   0.00032   0.01662   0.01694   3.08481
   D79        0.98543   0.00002   0.00028   0.01717   0.01745   1.00288
   D80        1.14682  -0.00003   0.00026   0.01320   0.01346   1.16028
   D81       -0.98128   0.00000   0.00029   0.01314   0.01344  -0.96784
   D82       -3.06371  -0.00005   0.00025   0.01369   0.01394  -3.04977
   D83       -0.88802   0.00005   0.00043  -0.03164  -0.03195  -0.91997
   D84       -3.00119   0.00003   0.00041  -0.01585  -0.01469  -3.01587
   D85        1.21986   0.00003   0.00042  -0.02408  -0.02369   1.19617
   D86       -2.90206   0.00008   0.00041  -0.02902  -0.02935  -2.93141
   D87        1.26796   0.00006   0.00038  -0.01322  -0.01209   1.25587
   D88       -0.79418   0.00006   0.00039  -0.02146  -0.02109  -0.81527
   D89        1.15846   0.00011   0.00045  -0.02989  -0.03016   1.12830
   D90       -0.95471   0.00008   0.00043  -0.01410  -0.01290  -0.96761
   D91       -3.01685   0.00008   0.00044  -0.02233  -0.02191  -3.03875
   D92        3.13765  -0.00003  -0.00001  -0.01675  -0.01676   3.12089
   D93       -0.01111  -0.00004   0.00002  -0.00838  -0.00837  -0.01947
   D94       -1.98547   0.00001  -0.00038   0.16260   0.16200  -1.82347
   D95        0.17938   0.00011  -0.00067   0.22203   0.22097   0.40035
   D96        2.19773   0.00008  -0.00066   0.22134   0.22107   2.41879
   D97        0.19279   0.00000  -0.00041   0.14878   0.14822   0.34100
   D98        2.35764   0.00010  -0.00070   0.20821   0.20718   2.56482
   D99       -1.90720   0.00008  -0.00069   0.20752   0.20728  -1.69992
   D100       2.20617   0.00000  -0.00042   0.16406   0.16326   2.36943
   D101      -1.91217   0.00011  -0.00071   0.22349   0.22222  -1.68994
   D102       0.10618   0.00008  -0.00070   0.22280   0.22232   0.32851
   D103      -1.16715   0.00015   0.00017  -0.09152  -0.09127  -1.25841
   D104       1.98162   0.00015   0.00015  -0.09993  -0.09966   1.88196
   D105       2.95533  -0.00003   0.00016  -0.07901  -0.07888   2.87645
   D106      -0.17909  -0.00003   0.00014  -0.08742  -0.08727  -0.26637
   D107       0.90817   0.00008   0.00019  -0.09313  -0.09273   0.81544
   D108      -2.22625   0.00008   0.00017  -0.10154  -0.10113  -2.32738
   D109      -3.06290   0.00006   0.00019  -0.03174  -0.03132  -3.09421
   D110       0.07102   0.00005   0.00022  -0.02275  -0.02233   0.04869
         Item               Value     Threshold  Converged?
 Maximum Force            0.000466     0.000450     NO 
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.648133     0.001800     NO 
 RMS     Displacement     0.133360     0.001200     NO 
 Predicted change in Energy=-7.669647D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 17:39:50 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.672097   -0.070081   -0.404050
      2          6           0       -3.796534   -1.073862   -0.736124
      3          6           0       -3.621356   -2.414029   -0.028173
      4          1           0       -2.642204   -2.854669   -0.196915
      5          1           0       -4.356315   -3.121972   -0.396052
      6          1           0       -3.766707   -2.315571    1.043781
      7          6           0       -5.192671   -0.501520   -0.516179
      8          1           0       -5.312606    0.449321   -1.027188
      9          1           0       -5.407817   -0.353902    0.535007
     10          1           0       -5.929771   -1.189830   -0.917585
     11          6           0       -2.369039    0.121393    1.068488
     12          8           0       -1.247739    0.174567    1.511120
     13          7           0       -1.408638   -0.399966   -1.091071
     14          1           0       -1.313677   -1.401881   -1.167762
     15          1           0       -1.455891   -0.053496   -2.037022
     16         29           0        0.234877    0.438977   -0.206829
     17          1           0        3.402293   -2.391311   -0.894526
     18          1           0        5.182784   -2.134450    0.810428
     19          1           0        5.456150   -0.481155    0.276155
     20          6           0        5.093953   -1.455455   -0.031935
     21          6           0        3.661943   -1.392296   -0.549636
     22          1           0        3.803793    0.584936   -1.442338
     23          6           0        3.536396   -0.429931   -1.725983
     24          1           0        2.536004   -0.410870   -2.147763
     25          8           0        3.742405    0.579798    1.819158
     26          6           0        2.642508   -1.117614    0.581410
     27          1           0        5.742188   -1.816861   -0.823294
     28          7           0        1.254380   -1.339217    0.131546
     29          6           0        2.700002    0.294774    1.102506
     30          8           0        1.827182    1.108295    0.863705
     31          1           0        3.721022    1.498944    2.100819
     32          1           0        4.213301   -0.736187   -2.516023
     33         17           0       -0.266335    2.501345   -1.028569
     34          1           0       -3.690014   -1.241566   -1.805863
     35          1           0       -2.970562    0.914580   -0.753076
     36          8           0       -3.432398    0.277990    1.813913
     37          1           0       -3.172888    0.441786    2.723933
     38          1           0        2.879552   -1.778697    1.407024
     39          1           0        1.246651   -1.963349   -0.660503
     40          1           0        0.738072   -1.812890    0.858877
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543440   0.000000
     3  C    2.556652   1.525755   0.000000
     4  H    2.792441   2.189634   1.086911   0.000000
     5  H    3.485784   2.150293   1.084751   1.746220   0.000000
     6  H    2.887319   2.170436   1.086235   1.759108   1.752439
     7  C    2.559689   1.524845   2.522870   3.484842   2.753305
     8  H    2.762312   2.168704   3.472338   4.328596   3.750594
     9  H    2.906294   2.174937   2.784374   3.799758   3.103988
    10  H    3.482814   2.144080   2.760163   3.754883   2.545767
    11  C    1.515545   2.592875   3.033039   3.245429   4.075974
    12  O    2.399276   3.620087   3.834620   3.746757   4.916068
    13  N    1.475516   2.506425   3.175267   2.889077   4.071998
    14  H    2.049939   2.541355   2.765590   2.195021   3.579371
    15  H    2.036180   2.865674   3.781114   3.555263   4.529987
    16  Cu   2.957792   4.338330   4.800218   4.373305   5.813365
    17  H    6.521264   7.320100   7.076914   6.102237   7.808863
    18  H    8.211926   9.173048   8.848406   7.922366   9.665671
    19  H    8.167010   9.326744   9.285996   8.452260  10.183823
    20  C    7.897421   8.926491   8.767866   7.863405   9.602991
    21  C    6.472210   7.467600   7.373079   6.481143   8.204135
    22  H    6.591225   7.811230   8.131820   7.411669   9.023483
    23  C    6.357860   7.427404   7.619227   6.811204   8.444566
    24  H    5.502816   6.521757   6.813104   6.049115   7.610692
    25  O    6.819885   8.130169   8.160919   7.524849   9.176030
    26  C    5.505768   6.572599   6.425595   5.617057   7.345502
    27  H    8.603905   9.568012   9.416197   8.471565  10.191448
    28  N    4.161104   5.131763   4.995350   4.193787   5.910708
    29  C    5.591268   6.889028   6.969621   6.336139   7.981945
    30  O    4.820714   6.240788   6.548952   6.066746   7.597222
    31  H    7.043308   8.436896   8.588043   8.045134   9.634865
    32  H    7.232761   8.212156   8.389660   7.540833   9.144647
    33  Cl   3.576303   5.032885   6.034721   5.918047   6.982099
    34  H    2.091317   1.088032   2.130626   2.507732   2.442837
    35  H    1.086489   2.153235   3.468236   3.824183   4.282702
    36  O    2.370353   2.909087   3.267408   3.805442   4.159004
    37  H    3.208906   3.828592   3.991352   4.436169   4.882129
    38  H    6.084419   7.046984   6.687693   5.849797   7.577153
    39  H    4.359681   5.121584   4.929548   4.016536   5.727615
    40  H    4.032570   4.863419   4.489191   3.691378   5.407525
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785253   0.000000
     8  H    3.784619   1.086100   0.000000
     9  H    2.607727   1.083085   1.759172   0.000000
    10  H    3.129392   1.085455   1.754914   1.755345   0.000000
    11  C    2.809427   3.297286   3.628220   3.121647   4.282827
    12  O    3.572729   4.486594   4.800170   4.305615   5.448083
    13  N    3.713169   3.828801   3.995789   4.317370   4.592888
    14  H    3.426822   4.035072   4.408871   4.556278   4.627729
    15  H    4.466341   4.059214   4.018313   4.724753   4.749736
    16  Cu   5.016397   5.517111   5.607821   5.746214   6.415690
    17  H    7.426797   8.808397   9.167128   9.154924   9.409118
    18  H    8.954364  10.586615  10.963845  10.742766  11.285708
    19  H    9.434798  10.678277  10.887175  10.867795  11.470241
    20  C    8.967065  10.342105  10.626155  10.574593  11.062433
    21  C    7.653512   8.899370   9.173992   9.193218   9.600903
    22  H    8.479752   9.109036   9.126854   9.468108   9.907948
    23  C    8.035082   8.812796   8.919991   9.225877   9.530964
    24  H    7.316967   7.899538   7.974728   8.384795   8.590079
    25  O    8.085242   9.298314   9.492730   9.286948  10.206485
    26  C    6.536583   7.935635   8.265996   8.086602   8.702652
    27  H    9.703286  11.017966  11.286523  11.327305  11.689169
    28  N    5.195840   6.533433   6.904117   6.746739   7.261888
    29  C    6.973928   8.096204   8.292247   8.153500   8.986534
    30  O    6.561012   7.333070   7.415274   7.388590   8.284002
    31  H    8.469589   9.502867   9.617306   9.445661  10.463177
    32  H    8.879593   9.619083   9.714162  10.100536  10.278263
    33  Cl   6.304753   5.792109   5.447536   6.085395   6.761035
    34  H    3.046283   2.113984   2.469460   3.036193   2.410026
    35  H    3.781061   2.645606   2.403492   3.034537   3.634904
    36  O    2.726064   3.022504   3.411216   2.436630   3.981514
    37  H    3.283070   3.932897   4.318490   3.227913   4.850075
    38  H    6.677794   8.395873   8.831812   8.454048   9.129882
    39  H    5.306826   6.604744   6.998520   6.949929   7.222566
    40  H    4.536509   6.227696   6.729454   6.324990   6.928503
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206674   0.000000
    13  N    2.420306   2.669714   0.000000
    14  H    2.904302   3.109010   1.009324   0.000000
    15  H    3.241700   3.561551   1.008513   1.610584   0.000000
    16  Cu   2.916791   2.284603   2.046180   2.590400   2.539849
    17  H    6.593586   5.830408   5.210484   4.826385   5.511136
    18  H    7.885775   6.868345   7.076085   6.830365   7.517336
    19  H    7.888246   6.848156   7.000087   6.983064   7.301369
    20  C    7.706726   6.727188   6.672295   6.507741   6.991875
    21  C    6.425132   5.550383   5.195061   5.013877   5.495173
    22  H    6.680043   5.865944   5.316283   5.496484   5.331559
    23  C    6.556462   5.807943   4.985717   4.977902   5.016112
    24  H    5.889569   5.295930   4.083738   4.094209   4.009389
    25  O    6.174414   5.016038   5.996884   6.197798   6.503343
    26  C    5.185362   4.203346   4.441170   4.334951   4.978494
    27  H    8.551471   7.633764   7.294766   7.076446   7.509656
    28  N    4.017512   3.233476   3.077117   2.878722   3.701531
    29  C    5.072119   3.970652   4.709073   4.913489   5.220093
    30  O    4.315574   3.278130   4.070200   4.504756   4.532388
    31  H    6.328681   5.175936   6.333043   6.666828   6.806778
    32  H    7.543962   6.846189   5.809452   5.727865   5.730205
    33  Cl   3.805677   3.581489   3.118712   4.043695   2.993198
    34  H    3.444492   4.355745   2.534540   2.465736   2.540915
    35  H    2.075830   2.939782   2.069270   2.878060   2.209054
    36  O    1.308019   2.207966   3.604741   4.025088   4.341217
    37  H    1.867973   2.290965   4.286651   4.690529   5.085280
    38  H    5.592196   4.567342   5.150723   4.935046   5.799468
    39  H    4.517607   3.938098   3.111289   2.669801   3.584142
    40  H    3.665996   2.884243   3.225991   2.913051   4.036728
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.303020   0.000000
    18  H    5.669138   2.478506   0.000000
    19  H    5.323684   3.039329   1.758852   0.000000
    20  C    5.218245   2.116980   1.085587   1.084144   0.000000
    21  C    3.900751   1.088301   2.171065   2.175153   1.524027
    22  H    3.779544   3.052761   3.790993   2.611523   2.795880
    23  C    3.736691   2.134553   3.471218   2.774281   2.519421
    24  H    3.128043   2.498641   4.327478   3.795731   3.480085
    25  O    4.053049   4.038223   3.234096   2.538385   3.065206
    26  C    2.973379   2.092359   2.745798   2.900835   2.549493
    27  H    5.983252   2.410431   1.755802   1.753487   1.084929
    28  N    2.077465   2.602548   4.065173   4.290927   3.844809
    29  C    2.794995   3.420001   3.485778   2.980146   3.175100
    30  O    2.032108   4.221326   4.666722   4.005118   4.248150
    31  H    4.313001   4.920139   4.123519   3.203257   3.893848
    32  H    4.747762   2.454877   3.736350   3.066916   2.731957
    33  Cl   2.275924   6.116771   7.386840   6.583650   6.736634
    34  H    4.559156   7.242462   9.293479   9.410916   8.963852
    35  H    3.286248   7.180683   8.844104   8.603306   8.436440
    36  O    4.190253   7.821368   9.002678   9.052474   8.894417
    37  H    4.494689   8.022013   8.950740   9.016858   8.918240
    38  H    3.810106   2.438378   2.405694   3.098602   2.660575
    39  H    2.645880   2.210137   4.205479   4.560056   3.931258
    40  H    2.541622   3.241460   4.456592   4.936936   4.460382
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174048   0.000000
    23  C    1.525024   1.087157   0.000000
    24  H    2.187452   1.759700   1.085839   0.000000
    25  O    3.083312   3.262078   3.691885   4.263014   0.000000
    26  C    1.547244   2.888393   2.568269   2.821208   2.371287
    27  H    2.140692   3.147891   2.757524   3.743080   4.089701
    28  N    2.502636   3.560756   3.079742   2.774822   3.566640
    29  C    2.549727   2.789046   3.037285   3.330027   1.296700
    30  O    3.408347   3.082001   3.463240   3.446626   2.204604
    31  H    3.922712   3.660085   4.289412   4.806465   0.961571
    32  H    2.145029   1.750960   1.084507   1.747791   4.554926
    33  Cl   5.551683   4.517718   4.851756   4.193650   5.279383
    34  H    7.460033   7.721749   7.272285   6.290488   8.467526
    35  H    7.025182   6.817304   6.715264   5.833030   7.196693
    36  O    7.661977   7.941023   7.848319   7.196612   7.181150
    37  H    7.797116   8.127262   8.097909   7.553270   6.975596
    38  H    2.142419   3.815737   3.473665   3.824328   2.544969
    39  H    2.484356   3.693778   2.954581   2.506903   4.341095
    40  H    3.272587   4.521483   4.052739   3.773341   3.958928
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.474213   0.000000
    28  N    1.475935   4.613055   0.000000
    29  C    1.506548   4.174039   2.387994   0.000000
    30  O    2.387282   5.170084   2.618105   1.216822   0.000000
    31  H    3.212191   4.861080   4.244705   1.867923   2.295581
    32  H    3.493847   2.524021   4.016027   4.055454   4.529706
    33  Cl   4.914291   7.402120   4.290496   4.267270   3.147078
    34  H    6.768697   9.500675   5.311320   7.186881   6.564136
    35  H    6.116961   9.131139   4.869527   5.998553   5.066542
    36  O    6.353837   9.773243   5.235609   6.173549   5.408833
    37  H    6.390693   9.857123   5.430759   6.094381   5.376372
    38  H    1.083909   3.629112   2.112148   2.103391   3.120480
    39  H    2.050861   4.500867   1.008435   3.212406   3.477818
    40  H    2.046282   5.279288   1.009926   2.889771   3.117612
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.152997   0.000000
    33  Cl   5.166904   5.723746   0.000000
    34  H    8.814534   7.951234   5.131777   0.000000
    35  H    7.298184   7.578978   3.147469   2.504983   0.000000
    36  O    7.262538   8.844976   4.800725   3.934233   2.684766
    37  H    7.002275   9.132390   5.174079   4.860056   3.514834
    38  H    3.454324   4.272705   5.843584   7.332826   6.792908
    39  H    5.072956   3.708084   4.728435   5.118934   5.106460
    40  H    4.626949   4.962505   4.814968   5.199538   4.877649
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960370   0.000000
    38  H    6.651032   6.580032   0.000000
    39  H    5.748029   6.063944   2.641047   0.000000
    40  H    4.762005   4.884425   2.210784   1.609288   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.66D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719185   -0.006086   -0.382148
      2          6           0       -3.852600   -1.009802   -0.682367
      3          6           0       -3.672084   -2.340220    0.042429
      4          1           0       -2.697407   -2.787453   -0.134663
      5          1           0       -4.415419   -3.050318   -0.303836
      6          1           0       -3.800695   -2.225496    1.114904
      7          6           0       -5.242899   -0.428355   -0.449692
      8          1           0       -5.366754    0.515424   -0.972716
      9          1           0       -5.441413   -0.264481    0.602358
     10          1           0       -5.988805   -1.119302   -0.829731
     11          6           0       -2.392965    0.205582    1.082657
     12          8           0       -1.264849    0.260430    1.507403
     13          7           0       -1.467680   -0.351359   -1.083340
     14          1           0       -1.377951   -1.354685   -1.146756
     15          1           0       -1.527931   -0.018546   -2.033446
     16         29           0        0.192491    0.493388   -0.236530
     17          1           0        3.337590   -2.360137   -0.930596
     18          1           0        5.144864   -2.086002    0.743203
     19          1           0        5.416748   -0.441868    0.180650
     20          6           0        5.045963   -1.419010   -0.107585
     21          6           0        3.606502   -1.357308   -0.604377
     22          1           0        3.742740    0.606050   -1.528038
     23          6           0        3.466951   -0.411701   -1.792676
     24          1           0        2.460336   -0.394533   -2.199468
     25          8           0        3.731006    0.648815    1.733739
     26          6           0        2.605529   -1.061786    0.537850
     27          1           0        5.680604   -1.794700   -0.903298
     28          7           0        1.209826   -1.284010    0.112391
     29          6           0        2.676666    0.357805    1.037238
     30          8           0        1.803608    1.171468    0.799795
     31          1           0        3.717634    1.572059    2.002178
     32          1           0        4.130501   -0.732350   -2.588314
     33         17           0       -0.312830    2.545653   -1.080739
     34          1           0       -3.763062   -1.193565   -1.751024
     35          1           0       -3.018945    0.974638   -0.741013
     36          8           0       -3.444207    0.377587    1.841747
     37          1           0       -3.170209    0.553549    2.745225
     38          1           0        2.852442   -1.711745    1.369383
     39          1           0        1.187512   -1.919606   -0.670208
     40          1           0        0.702743   -1.744801    0.854341
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6070296      0.1793041      0.1696135
 Leave Link  202 at Tue Aug  3 17:39:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2168.0052553173 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     172
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    368.839 Ang**2
 GePol: Cavity volume                                =    401.665 Ang**3
 Leave Link  301 at Tue Aug  3 17:39:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.54D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 17:39:51 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 17:39:51 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999673    0.025179   -0.001835    0.004072 Ang=   2.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75796512231    
 Leave Link  401 at Tue Aug  3 17:39:58 2021, MaxMem=  4294967296 cpu:        93.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.90D-15 for   2445    233.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2730.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.92D-13 for   2201   2188.
 E= -2905.06332056472    
 DIIS: error= 4.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.06332056472     IErMin= 1 ErrMin= 4.56D-03
 ErrMax= 4.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.86D-03 MaxDP=4.02D-01              OVMax= 2.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.84D-03    CP:  1.01D+00
 E= -2905.10255096843     Delta-E=       -0.039230403707 Rises=F Damp=F
 DIIS: error= 8.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10255096843     IErMin= 2 ErrMin= 8.73D-04
 ErrMax= 8.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03
 Coeff-Com: -0.915D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.907D-01 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=5.21D-02 DE=-3.92D-02 OVMax= 8.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  1.01D+00  1.07D+00
 E= -2905.10358387489     Delta-E=       -0.001032906468 Rises=F Damp=F
 DIIS: error= 6.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10358387489     IErMin= 3 ErrMin= 6.02D-04
 ErrMax= 6.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 3.02D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03
 Coeff-Com: -0.594D-01 0.521D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.590D-01 0.518D+00 0.541D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=4.74D-02 DE=-1.03D-03 OVMax= 4.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.36D-04    CP:  1.01D+00  1.08D+00  8.38D-01
 E= -2905.10390230477     Delta-E=       -0.000318429881 Rises=F Damp=F
 DIIS: error= 1.78D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10390230477     IErMin= 4 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.83D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
 Coeff-Com: -0.598D-02 0.364D-02 0.198D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.597D-02 0.363D-02 0.197D+00 0.805D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.58D-05 MaxDP=1.81D-02 DE=-3.18D-04 OVMax= 2.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.82D-05    CP:  1.01D+00  1.08D+00  8.73D-01  8.55D-01
 E= -2905.10393408125     Delta-E=       -0.000031776480 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10393408125     IErMin= 5 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.41D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.218D-02-0.466D-01 0.566D-01 0.432D+00 0.556D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.218D-02-0.465D-01 0.565D-01 0.431D+00 0.556D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.70D-03 DE=-3.18D-05 OVMax= 1.40D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.01D+00  1.08D+00  9.01D-01  8.79D-01  9.24D-01
 E= -2905.10394395545     Delta-E=       -0.000009874196 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10394395545     IErMin= 6 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 3.59D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.150D-02-0.198D-01 0.186D-02 0.922D-01 0.237D+00 0.687D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.150D-02-0.198D-01 0.185D-02 0.921D-01 0.237D+00 0.688D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.67D-06 MaxDP=1.74D-03 DE=-9.87D-06 OVMax= 1.50D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.01D-06    CP:  1.01D+00  1.08D+00  9.07D-01  9.00D-01  8.93D-01
                    CP:  1.14D+00
 E= -2905.10395001651     Delta-E=       -0.000006061056 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10395001651     IErMin= 7 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 7.09D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com: -0.412D-03 0.160D-01-0.318D-01-0.200D+00-0.194D+00 0.317D+00
 Coeff-Com:  0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.411D-03 0.160D-01-0.318D-01-0.200D+00-0.194D+00 0.317D+00
 Coeff:      0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=7.65D-04 DE=-6.06D-06 OVMax= 2.81D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.93D-06    CP:  1.01D+00  1.08D+00  9.13D-01  9.03D-01  9.29D-01
                    CP:  1.44D+00  1.82D+00
 E= -2905.10395964553     Delta-E=       -0.000009629028 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10395964553     IErMin= 8 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 4.74D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.201D-02 0.316D-01-0.151D-01-0.194D+00-0.368D+00-0.715D+00
 Coeff-Com:  0.370D+00 0.189D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.201D-02 0.316D-01-0.151D-01-0.194D+00-0.368D+00-0.714D+00
 Coeff:      0.369D+00 0.189D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.75D-03 DE=-9.63D-06 OVMax= 6.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.77D-06    CP:  1.01D+00  1.07D+00  9.22D-01  9.19D-01  9.93D-01
                    CP:  2.04D+00  3.00D+00  3.00D+00
 E= -2905.10397451240     Delta-E=       -0.000014866862 Rises=F Damp=F
 DIIS: error= 5.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10397451240     IErMin= 9 ErrMin= 5.56D-05
 ErrMax= 5.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-03 0.628D-03 0.145D-01 0.611D-01-0.185D-03-0.414D+00
 Coeff-Com: -0.642D+00 0.645D+00 0.134D+01
 Coeff:     -0.431D-03 0.628D-03 0.145D-01 0.611D-01-0.185D-03-0.414D+00
 Coeff:     -0.642D+00 0.645D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.62D-03 DE=-1.49D-05 OVMax= 5.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.01D+00  1.07D+00  9.29D-01  9.43D-01  9.30D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2905.10398002554     Delta-E=       -0.000005513140 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10398002554     IErMin=10 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-03-0.744D-02 0.880D-02 0.671D-01 0.910D-01 0.338D-03
 Coeff-Com: -0.297D+00-0.225D+00 0.478D+00 0.884D+00
 Coeff:      0.329D-03-0.744D-02 0.880D-02 0.671D-01 0.910D-01 0.338D-03
 Coeff:     -0.297D+00-0.225D+00 0.478D+00 0.884D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=8.16D-04 DE=-5.51D-06 OVMax= 1.45D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.01D+00  1.07D+00  9.33D-01  9.50D-01  9.20D-01
                    CP:  2.36D+00  3.00D+00  3.00D+00  2.24D+00  1.21D+00
 E= -2905.10398044886     Delta-E=       -0.000000423323 Rises=F Damp=F
 DIIS: error= 4.87D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10398044886     IErMin=11 ErrMin= 4.87D-06
 ErrMax= 4.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.190D-02 0.431D-03 0.810D-02 0.233D-01 0.407D-01
 Coeff-Com:  0.170D-01-0.131D+00-0.545D-01 0.212D+00 0.886D+00
 Coeff:      0.134D-03-0.190D-02 0.431D-03 0.810D-02 0.233D-01 0.407D-01
 Coeff:      0.170D-01-0.131D+00-0.545D-01 0.212D+00 0.886D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=4.24D-04 DE=-4.23D-07 OVMax= 2.16D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.90D-07    CP:  1.01D+00  1.07D+00  9.33D-01  9.51D-01  9.15D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  2.31D+00  1.27D+00
                    CP:  1.08D+00
 E= -2905.10398047779     Delta-E=       -0.000000028926 Rises=F Damp=F
 DIIS: error= 4.52D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10398047779     IErMin=12 ErrMin= 4.52D-06
 ErrMax= 4.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04 0.780D-03-0.163D-02-0.108D-01-0.888D-02 0.170D-01
 Coeff-Com:  0.707D-01-0.865D-02-0.127D+00-0.987D-01 0.409D+00 0.758D+00
 Coeff:     -0.140D-04 0.780D-03-0.163D-02-0.108D-01-0.888D-02 0.170D-01
 Coeff:      0.707D-01-0.865D-02-0.127D+00-0.987D-01 0.409D+00 0.758D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=1.40D-04 DE=-2.89D-08 OVMax= 7.90D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  1.01D+00  1.07D+00  9.33D-01  9.50D-01  9.19D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  2.34D+00  1.27D+00
                    CP:  1.21D+00  1.29D+00
 E= -2905.10398048871     Delta-E=       -0.000000010926 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10398048871     IErMin=13 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.551D-03-0.457D-03-0.406D-02-0.658D-02-0.399D-02
 Coeff-Com:  0.104D-01 0.254D-01-0.164D-01-0.666D-01-0.760D-01 0.218D+00
 Coeff-Com:  0.920D+00
 Coeff:     -0.290D-04 0.551D-03-0.457D-03-0.406D-02-0.658D-02-0.399D-02
 Coeff:      0.104D-01 0.254D-01-0.164D-01-0.666D-01-0.760D-01 0.218D+00
 Coeff:      0.920D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=6.57D-05 DE=-1.09D-08 OVMax= 6.99D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.19D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.35D+00  1.27D+00
                    CP:  1.29D+00  1.42D+00  1.31D+00
 E= -2905.10398049660     Delta-E=       -0.000000007893 Rises=F Damp=F
 DIIS: error= 3.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10398049660     IErMin=14 ErrMin= 3.74D-06
 ErrMax= 3.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 5.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05-0.402D-03 0.869D-03 0.578D-02 0.451D-02-0.974D-02
 Coeff-Com: -0.403D-01 0.853D-02 0.703D-01 0.492D-01-0.245D+00-0.416D+00
 Coeff-Com:  0.899D-01 0.148D+01
 Coeff:      0.594D-05-0.402D-03 0.869D-03 0.578D-02 0.451D-02-0.974D-02
 Coeff:     -0.403D-01 0.853D-02 0.703D-01 0.492D-01-0.245D+00-0.416D+00
 Coeff:      0.899D-01 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=9.05D-05 DE=-7.89D-09 OVMax= 1.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.17D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.35D+00  1.27D+00
                    CP:  1.31D+00  1.65D+00  1.74D+00  2.01D+00
 E= -2905.10398050786     Delta-E=       -0.000000011259 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10398050786     IErMin=15 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 3.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-04-0.868D-03 0.926D-03 0.754D-02 0.103D-01 0.131D-02
 Coeff-Com: -0.287D-01-0.294D-01 0.469D-01 0.112D+00-0.134D-01-0.510D+00
 Coeff-Com: -0.120D+01 0.772D+00 0.183D+01
 Coeff:      0.392D-04-0.868D-03 0.926D-03 0.754D-02 0.103D-01 0.131D-02
 Coeff:     -0.287D-01-0.294D-01 0.469D-01 0.112D+00-0.134D-01-0.510D+00
 Coeff:     -0.120D+01 0.772D+00 0.183D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.59D-07 MaxDP=1.28D-04 DE=-1.13D-08 OVMax= 2.39D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.18D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  1.26D+00
                    CP:  1.43D+00  1.87D+00  2.64D+00  3.00D+00  2.36D+00
 E= -2905.10398052276     Delta-E=       -0.000000014895 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10398052276     IErMin=16 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-10 BMatP= 2.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-05-0.440D-04-0.117D-03-0.543D-03 0.844D-03 0.360D-02
 Coeff-Com:  0.105D-01-0.111D-01-0.181D-01 0.779D-02 0.110D+00 0.542D-01
 Coeff-Com: -0.356D+00-0.552D+00 0.464D+00 0.129D+01
 Coeff:      0.697D-05-0.440D-04-0.117D-03-0.543D-03 0.844D-03 0.360D-02
 Coeff:      0.105D-01-0.111D-01-0.181D-01 0.779D-02 0.110D+00 0.542D-01
 Coeff:     -0.356D+00-0.552D+00 0.464D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=5.85D-05 DE=-1.49D-08 OVMax= 1.60D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.18D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  1.26D+00
                    CP:  1.46D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2905.10398052683     Delta-E=       -0.000000004075 Rises=F Damp=F
 DIIS: error= 4.20D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10398052683     IErMin=17 ErrMin= 4.20D-07
 ErrMax= 4.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 7.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-05 0.167D-03-0.229D-03-0.174D-02-0.198D-02 0.128D-02
 Coeff-Com:  0.848D-02 0.293D-02-0.155D-01-0.202D-01 0.425D-01 0.131D+00
 Coeff-Com:  0.141D+00-0.388D+00-0.249D+00 0.494D+00 0.854D+00
 Coeff:     -0.605D-05 0.167D-03-0.229D-03-0.174D-02-0.198D-02 0.128D-02
 Coeff:      0.848D-02 0.293D-02-0.155D-01-0.202D-01 0.425D-01 0.131D+00
 Coeff:      0.141D+00-0.388D+00-0.249D+00 0.494D+00 0.854D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=2.12D-05 DE=-4.08D-09 OVMax= 4.48D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.09D-08    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.18D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  1.26D+00
                    CP:  1.47D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.35D+00
 E= -2905.10398052723     Delta-E=       -0.000000000396 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10398052723     IErMin=18 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-06-0.214D-04 0.326D-04 0.278D-03 0.925D-05 0.452D-03
 Coeff-Com: -0.297D-02 0.101D-02 0.298D-02 0.193D-02-0.122D-01-0.161D-01
 Coeff-Com:  0.231D-01 0.926D-01-0.278D-01-0.204D+00-0.469D-01 0.119D+01
 Coeff:      0.612D-06-0.214D-04 0.326D-04 0.278D-03 0.925D-05 0.452D-03
 Coeff:     -0.297D-02 0.101D-02 0.298D-02 0.193D-02-0.122D-01-0.161D-01
 Coeff:      0.231D-01 0.926D-01-0.278D-01-0.204D+00-0.469D-01 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=9.31D-06 DE=-3.96D-10 OVMax= 6.98D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.16D-08    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.18D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  1.26D+00
                    CP:  1.48D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.43D+00  1.24D+00
 E= -2905.10398052732     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10398052732     IErMin=19 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.742D-06-0.239D-04 0.364D-04 0.267D-03 0.274D-03-0.244D-03
 Coeff-Com: -0.134D-02-0.301D-03 0.248D-02 0.318D-02-0.862D-02-0.245D-01
 Coeff-Com: -0.201D-01 0.831D-01 0.369D-01-0.120D+00-0.161D+00 0.178D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.742D-06-0.239D-04 0.364D-04 0.267D-03 0.274D-03-0.244D-03
 Coeff:     -0.134D-02-0.301D-03 0.248D-02 0.318D-02-0.862D-02-0.245D-01
 Coeff:     -0.201D-01 0.831D-01 0.369D-01-0.120D+00-0.161D+00 0.178D+00
 Coeff:      0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=4.99D-06 DE=-8.73D-11 OVMax= 1.86D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.01D+00  1.07D+00  9.34D-01  9.50D-01  9.18D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  1.26D+00
                    CP:  1.48D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.46D+00  1.38D+00  1.45D+00
 E= -2905.10398052721     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 9.64D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10398052732     IErMin=20 ErrMin= 9.64D-08
 ErrMax= 9.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 6.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-07-0.104D-05 0.150D-05-0.123D-05 0.932D-04-0.287D-03
 Coeff-Com:  0.567D-03-0.398D-03-0.160D-03 0.322D-03 0.101D-02-0.233D-02
 Coeff-Com: -0.122D-01-0.441D-02 0.173D-01 0.302D-01-0.273D-01-0.318D+00
 Coeff-Com:  0.243D+00 0.107D+01
 Coeff:      0.747D-07-0.104D-05 0.150D-05-0.123D-05 0.932D-04-0.287D-03
 Coeff:      0.567D-03-0.398D-03-0.160D-03 0.322D-03 0.101D-02-0.233D-02
 Coeff:     -0.122D-01-0.441D-02 0.173D-01 0.302D-01-0.273D-01-0.318D+00
 Coeff:      0.243D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=3.05D-06 DE= 1.07D-10 OVMax= 1.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10398052719     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 8.04D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10398052732     IErMin=20 ErrMin= 8.04D-08
 ErrMax= 8.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05-0.105D-04-0.627D-04-0.844D-04 0.211D-03 0.144D-03
 Coeff-Com:  0.148D-03-0.731D-03-0.847D-03 0.325D-02 0.958D-02 0.706D-02
 Coeff-Com: -0.334D-01-0.133D-01 0.455D-01 0.711D-01-0.267D-01-0.546D+00
 Coeff-Com: -0.171D+00 0.166D+01
 Coeff:      0.439D-05-0.105D-04-0.627D-04-0.844D-04 0.211D-03 0.144D-03
 Coeff:      0.148D-03-0.731D-03-0.847D-03 0.325D-02 0.958D-02 0.706D-02
 Coeff:     -0.334D-01-0.133D-01 0.455D-01 0.711D-01-0.267D-01-0.546D+00
 Coeff:     -0.171D+00 0.166D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=2.65D-06 DE= 1.73D-11 OVMax= 2.29D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00
 E= -2905.10398052718     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 5.84D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10398052732     IErMin=20 ErrMin= 5.84D-08
 ErrMax= 5.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-06 0.441D-05-0.383D-04 0.149D-03-0.304D-03 0.175D-03
 Coeff-Com:  0.881D-04-0.508D-04-0.334D-03 0.141D-02 0.549D-02 0.142D-02
 Coeff-Com: -0.816D-02-0.151D-01 0.172D-01 0.177D+00-0.153D+00-0.609D+00
 Coeff-Com:  0.289D-01 0.155D+01
 Coeff:     -0.135D-06 0.441D-05-0.383D-04 0.149D-03-0.304D-03 0.175D-03
 Coeff:      0.881D-04-0.508D-04-0.334D-03 0.141D-02 0.549D-02 0.142D-02
 Coeff:     -0.816D-02-0.151D-01 0.172D-01 0.177D+00-0.153D+00-0.609D+00
 Coeff:      0.289D-01 0.155D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.62D-06 DE= 7.28D-12 OVMax= 2.30D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.33D-09    CP:  1.00D+00  1.41D+00
 E= -2905.10398052718     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10398052732     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05 0.268D-05-0.758D-04-0.574D-05 0.119D-04 0.238D-03
 Coeff-Com:  0.249D-03-0.180D-02-0.462D-02-0.121D-02 0.201D-01 0.363D-02
 Coeff-Com: -0.337D-01-0.365D-01 0.888D-01 0.300D+00-0.115D+00-0.113D+01
 Coeff-Com:  0.617D+00 0.129D+01
 Coeff:      0.104D-05 0.268D-05-0.758D-04-0.574D-05 0.119D-04 0.238D-03
 Coeff:      0.249D-03-0.180D-02-0.462D-02-0.121D-02 0.201D-01 0.363D-02
 Coeff:     -0.337D-01-0.365D-01 0.888D-01 0.300D+00-0.115D+00-0.113D+01
 Coeff:      0.617D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.72D-09 MaxDP=1.08D-06 DE= 0.00D+00 OVMax= 2.15D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.48D-09    CP:  1.00D+00  1.49D+00  2.05D+00
 E= -2905.10398052716     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10398052732     IErMin=20 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 5.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04-0.457D-04 0.130D-03-0.905D-04-0.804D-04 0.108D-03
 Coeff-Com:  0.230D-03-0.141D-02-0.374D-02 0.104D-02 0.589D-02 0.457D-02
 Coeff-Com: -0.130D-01-0.830D-01 0.110D+00 0.296D+00-0.149D+00-0.665D+00
 Coeff-Com:  0.122D+00 0.138D+01
 Coeff:      0.195D-04-0.457D-04 0.130D-03-0.905D-04-0.804D-04 0.108D-03
 Coeff:      0.230D-03-0.141D-02-0.374D-02 0.104D-02 0.589D-02 0.457D-02
 Coeff:     -0.130D-01-0.830D-01 0.110D+00 0.296D+00-0.149D+00-0.665D+00
 Coeff:      0.122D+00 0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.45D-09 MaxDP=1.15D-06 DE= 2.27D-11 OVMax= 1.28D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.28D-09    CP:  1.00D+00  1.49D+00  2.59D+00  1.51D+00
 E= -2905.10398052729     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10398052732     IErMin=20 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-14 BMatP= 1.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-04-0.460D-06-0.595D-05-0.678D-04-0.442D-04 0.576D-03
 Coeff-Com:  0.119D-02-0.172D-03-0.593D-02-0.232D-03 0.105D-01 0.998D-02
 Coeff-Com: -0.358D-01-0.780D-01 0.636D-01 0.321D+00-0.243D+00-0.385D+00
 Coeff-Com:  0.111D+00 0.123D+01
 Coeff:      0.214D-04-0.460D-06-0.595D-05-0.678D-04-0.442D-04 0.576D-03
 Coeff:      0.119D-02-0.172D-03-0.593D-02-0.232D-03 0.105D-01 0.998D-02
 Coeff:     -0.358D-01-0.780D-01 0.636D-01 0.321D+00-0.243D+00-0.385D+00
 Coeff:      0.111D+00 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.14D-09 MaxDP=6.19D-07 DE=-1.32D-10 OVMax= 5.17D-07

 Error on total polarization charges =  0.01645
 SCF Done:  E(UBHandHLYP) =  -2905.10398053     A.U. after   25 cycles
            NFock= 25  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900692313703D+03 PE=-1.121037828940D+04 EE= 3.236576739857D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 17:52:14 2021, MaxMem=  4294967296 cpu:     11724.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12655743D+03


 **** Warning!!: The largest beta MO coefficient is  0.12599924D+03

 Leave Link  801 at Tue Aug  3 17:52:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 17:52:16 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 17:52:16 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 18:06:59 2021, MaxMem=  4294967296 cpu:     14042.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.47D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D+01 4.97D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-03 5.45D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-05 5.52D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-07 4.49D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.51D-09 3.64D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-11 2.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.21D-15 4.01D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.76D-16 1.83D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.17D-15 2.99D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 4.14D-16 1.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 19:35:47 2021, MaxMem=  4294967296 cpu:     84866.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Aug  3 19:36:08 2021, MaxMem=  4294967296 cpu:       318.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 19:36:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 19:46:14 2021, MaxMem=  4294967296 cpu:      9677.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.45347340D-01-4.49781920D+00 8.37238732D-01
 Polarizability= 2.39967594D+02-5.30281799D+00 2.10690360D+02
                 7.61086228D+00-1.78981499D+00 1.99787482D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047790   -0.000024153    0.000089496
      2        6          -0.000020876    0.000023326    0.000056885
      3        6           0.000006213   -0.000044710   -0.000043283
      4        1           0.000126531    0.000034049    0.000125107
      5        1          -0.000003708    0.000002979   -0.000013111
      6        1          -0.000013853   -0.000005308   -0.000046812
      7        6          -0.000007889    0.000007149   -0.000004092
      8        1           0.000005973    0.000022002    0.000026793
      9        1          -0.000004346    0.000017112    0.000015738
     10        1           0.000011003    0.000012317    0.000012971
     11        6          -0.000004012    0.000211390   -0.000168417
     12        8          -0.000039900   -0.000248780   -0.000123196
     13        7          -0.000002396    0.000190465    0.000029920
     14        1          -0.000593787   -0.000194259    0.000212872
     15        1           0.000037380   -0.000063919    0.000024236
     16       29          -0.000218922   -0.000075307   -0.000198918
     17        1          -0.000171364    0.000025740   -0.000032934
     18        1           0.000035688   -0.000009166   -0.000010369
     19        1           0.000044203    0.000035787    0.000091112
     20        6          -0.000036057    0.000034892   -0.000069965
     21        6          -0.000157316   -0.000039568   -0.000077830
     22        1           0.000054286    0.000006065    0.000042593
     23        6          -0.000380969    0.000182094    0.000489382
     24        1           0.000400033   -0.000279011   -0.000204625
     25        8          -0.000248972    0.000037622   -0.000363112
     26        6           0.000039374   -0.000003789    0.000030098
     27        1          -0.000015379    0.000018920    0.000021609
     28        7           0.000075457    0.000101040    0.000354489
     29        6          -0.000046756    0.000257424   -0.000134070
     30        8           0.000632267   -0.000317092   -0.000152415
     31        1          -0.000048866   -0.000070176    0.000021569
     32        1          -0.000026040    0.000008068   -0.000042053
     33       17           0.000124125    0.000041722    0.000216735
     34        1           0.000012228   -0.000019740   -0.000037846
     35        1          -0.000065189   -0.000054950   -0.000020023
     36        8          -0.000014325   -0.000046166    0.000068087
     37        1           0.000031320   -0.000118414    0.000014434
     38        1          -0.000104934   -0.000017723    0.000278387
     39        1           0.000498727    0.000216007   -0.000191228
     40        1           0.000043258    0.000146061   -0.000288213
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000632267 RMS     0.000162029
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 19:46:14 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000537187 RMS     0.000146248
 Search for a local minimum.
 Step number  12 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14625D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.28D-05 DEPred=-7.67D-05 R=-8.19D-01
 Trust test=-8.19D-01 RLast= 8.90D-01 DXMaxT set to 1.66D-01
 ITU= -1  0  0 -1  1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.45472.
 Iteration  1 RMS(Cart)=  0.06194373 RMS(Int)=  0.00094331
 Iteration  2 RMS(Cart)=  0.00212817 RMS(Int)=  0.00013828
 Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00013828
 ITry= 1 IFail=0 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 1.66D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91668  -0.00014  -0.00065   0.00000  -0.00065   2.91603
    R2        2.86396  -0.00025  -0.00033   0.00000  -0.00033   2.86363
    R3        2.78832  -0.00016  -0.00041   0.00000  -0.00041   2.78791
    R4        2.05317  -0.00002   0.00013   0.00000   0.00013   2.05330
    R5        2.88326   0.00001  -0.00029   0.00000  -0.00029   2.88297
    R6        2.88154   0.00002   0.00013   0.00000   0.00013   2.88167
    R7        2.05608   0.00005   0.00010   0.00000   0.00010   2.05618
    R8        2.05396   0.00008   0.00007   0.00000   0.00007   2.05403
    R9        2.04988   0.00001   0.00003   0.00000   0.00003   2.04991
   R10        2.05269  -0.00005  -0.00003   0.00000  -0.00003   2.05265
   R11        2.05243   0.00001   0.00000   0.00000   0.00000   2.05243
   R12        2.04673   0.00001  -0.00001   0.00000  -0.00001   2.04672
   R13        2.05121  -0.00002  -0.00001   0.00000  -0.00001   2.05120
   R14        2.28028  -0.00010  -0.00014   0.00000  -0.00014   2.28015
   R15        2.47180   0.00001   0.00009   0.00000   0.00009   2.47189
   R16        1.90735   0.00012   0.00013   0.00000   0.00013   1.90748
   R17        1.90581  -0.00004   0.00003   0.00000   0.00003   1.90584
   R18        3.86672   0.00044  -0.00120   0.00000  -0.00120   3.86551
   R19        3.92584  -0.00003  -0.00074   0.00000  -0.00053   3.92531
   R20        3.84013   0.00009  -0.00669   0.00000  -0.00682   3.83331
   R21        4.30087  -0.00007   0.00147   0.00000   0.00147   4.30234
   R22        2.05659   0.00003  -0.00020   0.00000  -0.00020   2.05639
   R23        2.05146   0.00001   0.00006   0.00000   0.00006   2.05152
   R24        2.04873   0.00007  -0.00029   0.00000  -0.00029   2.04844
   R25        2.87999   0.00004   0.00019   0.00000   0.00019   2.88019
   R26        2.05022  -0.00004   0.00006   0.00000   0.00006   2.05028
   R27        2.88188  -0.00030   0.00025   0.00000   0.00025   2.88213
   R28        2.92387  -0.00035  -0.00055   0.00000  -0.00055   2.92331
   R29        2.05443   0.00003   0.00013   0.00000   0.00013   2.05456
   R30        2.05194  -0.00030  -0.00015   0.00000  -0.00015   2.05179
   R31        2.04942   0.00001   0.00006   0.00000   0.00006   2.04948
   R32        2.45041  -0.00043   0.00008   0.00000   0.00008   2.45049
   R33        1.81711  -0.00006  -0.00006   0.00000  -0.00006   1.81704
   R34        2.78911  -0.00023   0.00109   0.00000   0.00125   2.79037
   R35        2.84696  -0.00028   0.00022   0.00000   0.00012   2.84708
   R36        2.04829   0.00020   0.00043   0.00000   0.00043   2.04873
   R37        1.90567   0.00001   0.00019   0.00000   0.00019   1.90586
   R38        1.90848  -0.00030  -0.00108   0.00000  -0.00108   1.90740
   R39        2.29946  -0.00054  -0.00065   0.00000  -0.00087   2.29859
   R40        1.81484   0.00000   0.00000   0.00000   0.00000   1.81484
    A1        2.02294   0.00002   0.00234   0.00000   0.00234   2.02528
    A2        1.95870   0.00002   0.00059   0.00000   0.00059   1.95929
    A3        1.89669  -0.00007  -0.00019   0.00000  -0.00019   1.89650
    A4        1.88538  -0.00020  -0.00257   0.00000  -0.00257   1.88281
    A5        1.82612   0.00016   0.00000   0.00000   0.00000   1.82612
    A6        1.86322   0.00009  -0.00039   0.00000  -0.00039   1.86283
    A7        1.96901  -0.00009   0.00053   0.00000   0.00053   1.96954
    A8        1.97349   0.00000  -0.00033   0.00000  -0.00033   1.97315
    A9        1.81363   0.00000  -0.00002   0.00000  -0.00002   1.81360
   A10        1.94753   0.00010   0.00004   0.00000   0.00004   1.94757
   A11        1.88554   0.00000  -0.00026   0.00000  -0.00026   1.88528
   A12        1.86430  -0.00001   0.00000   0.00000   0.00000   1.86430
   A13        1.96870   0.00002   0.00003   0.00000   0.00003   1.96873
   A14        1.91569  -0.00001  -0.00006   0.00000  -0.00006   1.91563
   A15        1.94220  -0.00003   0.00013   0.00000   0.00013   1.94232
   A16        1.86830   0.00005  -0.00031   0.00000  -0.00031   1.86799
   A17        1.88652  -0.00004   0.00012   0.00000   0.00012   1.88664
   A18        1.87882   0.00001   0.00008   0.00000   0.00008   1.87890
   A19        1.94104  -0.00001   0.00012   0.00000   0.00012   1.94115
   A20        1.95306   0.00001  -0.00009   0.00000  -0.00009   1.95297
   A21        1.90752   0.00001   0.00010   0.00000   0.00010   1.90762
   A22        1.89166  -0.00002  -0.00006   0.00000  -0.00006   1.89160
   A23        1.88196   0.00001  -0.00004   0.00000  -0.00004   1.88193
   A24        1.88646   0.00000  -0.00003   0.00000  -0.00003   1.88643
   A25        2.15052  -0.00026  -0.00169   0.00000  -0.00169   2.14883
   A26        1.98917   0.00023   0.00143   0.00000   0.00143   1.99060
   A27        2.14256   0.00004   0.00026   0.00000   0.00026   2.14281
   A28        1.91545  -0.00051  -0.00172   0.00000  -0.00173   1.91372
   A29        1.89632   0.00020   0.00069   0.00000   0.00072   1.89704
   A30        1.97675  -0.00002  -0.00226   0.00000  -0.00225   1.97451
   A31        1.84852   0.00003   0.00093   0.00000   0.00092   1.84943
   A32        1.94364   0.00049  -0.00020   0.00000  -0.00020   1.94344
   A33        1.87771  -0.00017   0.00290   0.00000   0.00289   1.88059
   A34        1.68466   0.00043   0.00057   0.00000   0.00049   1.68515
   A35        1.60942  -0.00020   0.00208   0.00000   0.00231   1.61173
   A36        1.38125  -0.00021   0.00397   0.00000   0.00430   1.38555
   A37        2.80086  -0.00015  -0.01631   0.00000  -0.01621   2.78465
   A38        1.63515   0.00003  -0.00058   0.00000  -0.00132   1.63383
   A39        1.89046  -0.00006   0.00006   0.00000   0.00006   1.89052
   A40        1.94593   0.00002  -0.00009   0.00000  -0.00009   1.94584
   A41        1.88467  -0.00002  -0.00039   0.00000  -0.00039   1.88428
   A42        1.95326   0.00007   0.00074   0.00000   0.00074   1.95400
   A43        1.88287  -0.00001   0.00027   0.00000   0.00027   1.88314
   A44        1.90439   0.00000  -0.00062   0.00000  -0.00062   1.90378
   A45        1.86898   0.00007  -0.00048   0.00000  -0.00048   1.86850
   A46        1.89145  -0.00003   0.00093   0.00000   0.00093   1.89238
   A47        1.81052   0.00004   0.00010   0.00000   0.00010   1.81062
   A48        1.94500  -0.00002  -0.00006   0.00000  -0.00006   1.94494
   A49        1.95857  -0.00016   0.00363   0.00000   0.00363   1.96220
   A50        1.97970   0.00010  -0.00400   0.00000  -0.00400   1.97570
   A51        1.94721  -0.00004  -0.00073   0.00000  -0.00073   1.94648
   A52        1.96768   0.00011   0.00098   0.00000   0.00098   1.96867
   A53        1.90957  -0.00002   0.00051   0.00000   0.00051   1.91009
   A54        1.88763   0.00011  -0.00014   0.00000  -0.00014   1.88749
   A55        1.87566   0.00001  -0.00008   0.00000  -0.00008   1.87558
   A56        1.87238  -0.00017  -0.00059   0.00000  -0.00059   1.87179
   A57        1.93277  -0.00004  -0.00023   0.00000  -0.00023   1.93254
   A58        1.95003   0.00020   0.00092   0.00000   0.00072   1.95075
   A59        1.97592  -0.00020   0.00218   0.00000   0.00200   1.97793
   A60        1.88015  -0.00001   0.00256   0.00000   0.00269   1.88283
   A61        1.85676  -0.00004   0.00430   0.00000   0.00481   1.86157
   A62        1.92439  -0.00004  -0.00484   0.00000  -0.00495   1.91944
   A63        1.87547   0.00010  -0.00571   0.00000  -0.00585   1.86961
   A64        1.96349   0.00014   0.00537   0.00000   0.00662   1.97011
   A65        1.98020   0.00014  -0.02330   0.00000  -0.02374   1.95647
   A66        1.84198  -0.00018   0.01871   0.00000   0.01844   1.86041
   A67        1.91721  -0.00020  -0.00017   0.00000  -0.00047   1.91675
   A68        1.90893  -0.00003  -0.00002   0.00000  -0.00012   1.90882
   A69        1.84570   0.00013   0.00005   0.00000   0.00007   1.84577
   A70        2.01298   0.00002  -0.00093   0.00000  -0.00115   2.01183
   A71        2.13902  -0.00008  -0.00157   0.00000  -0.00178   2.13723
   A72        2.13119   0.00007   0.00249   0.00000   0.00293   2.13412
   A73        2.03223   0.00015   0.00227   0.00000   0.00286   2.03509
   A74        1.91852  -0.00006  -0.00019   0.00000  -0.00019   1.91832
   A75        3.06591   0.00022   0.00454   0.00000   0.00479   3.07070
   A76        3.24350   0.00010   0.01319   0.00000   0.01324   3.25674
    D1       -0.87380   0.00012  -0.00367   0.00000  -0.00367  -0.87747
    D2        1.35686   0.00017  -0.00345   0.00000  -0.00344   1.35342
    D3       -2.91160   0.00016  -0.00361   0.00000  -0.00361  -2.91522
    D4        1.30356  -0.00013  -0.00477   0.00000  -0.00477   1.29879
    D5       -2.74896  -0.00008  -0.00455   0.00000  -0.00455  -2.75351
    D6       -0.73424  -0.00009  -0.00472   0.00000  -0.00472  -0.73896
    D7       -2.92317  -0.00005  -0.00502   0.00000  -0.00502  -2.92819
    D8       -0.69250   0.00000  -0.00480   0.00000  -0.00480  -0.69730
    D9        1.32222  -0.00001  -0.00496   0.00000  -0.00496   1.31725
   D10        2.38114  -0.00019   0.01158   0.00000   0.01158   2.39272
   D11       -0.80568   0.00006   0.01139   0.00000   0.01139  -0.79429
   D12        0.16654  -0.00006   0.01117   0.00000   0.01117   0.17771
   D13       -3.02028   0.00019   0.01098   0.00000   0.01098  -3.00930
   D14       -1.81385  -0.00016   0.01270   0.00000   0.01270  -1.80115
   D15        1.28252   0.00009   0.01251   0.00000   0.01251   1.29502
   D16       -0.59572   0.00006  -0.02494   0.00000  -0.02494  -0.62067
   D17        1.41802  -0.00007  -0.02438   0.00000  -0.02439   1.39363
   D18       -2.77981  -0.00016  -0.02169   0.00000  -0.02168  -2.80149
   D19        1.65568  -0.00005  -0.02345   0.00000  -0.02345   1.63223
   D20       -2.61376  -0.00019  -0.02289   0.00000  -0.02290  -2.63666
   D21       -0.52841  -0.00028  -0.02021   0.00000  -0.02019  -0.54860
   D22       -2.67196   0.00008  -0.02480   0.00000  -0.02481  -2.69677
   D23       -0.65822  -0.00005  -0.02424   0.00000  -0.02425  -0.68247
   D24        1.42714  -0.00014  -0.02156   0.00000  -0.02155   1.40559
   D25       -0.92781   0.00009  -0.00048   0.00000  -0.00048  -0.92829
   D26       -3.00941   0.00003  -0.00007   0.00000  -0.00007  -3.00947
   D27        1.19590   0.00004  -0.00021   0.00000  -0.00021   1.19569
   D28        3.11116   0.00009  -0.00050   0.00000  -0.00050   3.11066
   D29        1.02957   0.00003  -0.00009   0.00000  -0.00009   1.02948
   D30       -1.04832   0.00004  -0.00023   0.00000  -0.00023  -1.04855
   D31        1.06687   0.00005  -0.00037   0.00000  -0.00037   1.06650
   D32       -1.01473  -0.00002   0.00004   0.00000   0.00004  -1.01469
   D33       -3.09261   0.00000  -0.00010   0.00000  -0.00010  -3.09271
   D34        0.90542   0.00000  -0.00036   0.00000  -0.00036   0.90507
   D35       -1.21302   0.00002  -0.00029   0.00000  -0.00029  -1.21331
   D36        2.98125   0.00001  -0.00026   0.00000  -0.00027   2.98099
   D37       -3.13593  -0.00005   0.00013   0.00000   0.00013  -3.13580
   D38        1.02881  -0.00003   0.00019   0.00000   0.00019   1.02900
   D39       -1.06010  -0.00004   0.00022   0.00000   0.00022  -1.05988
   D40       -1.07883   0.00000  -0.00016   0.00000  -0.00016  -1.07899
   D41        3.08591   0.00002  -0.00009   0.00000  -0.00009   3.08582
   D42        0.99700   0.00001  -0.00007   0.00000  -0.00007   0.99693
   D43       -3.08788  -0.00022   0.00050   0.00000   0.00050  -3.08737
   D44        0.00873   0.00002   0.00025   0.00000   0.00025   0.00898
   D45        2.13860  -0.00010   0.03108   0.00000   0.03100   2.16960
   D46       -1.30821  -0.00015   0.01422   0.00000   0.01428  -1.29393
   D47       -0.03022   0.00022   0.03524   0.00000   0.03517   0.00494
   D48        2.80615   0.00017   0.01838   0.00000   0.01845   2.82460
   D49       -2.04859   0.00002   0.03252   0.00000   0.03248  -2.01612
   D50        0.78778  -0.00003   0.01566   0.00000   0.01576   0.80354
   D51        2.23003  -0.00024  -0.00984   0.00000  -0.00976   2.22027
   D52        0.10442   0.00009  -0.00304   0.00000  -0.00305   0.10137
   D53       -1.92885  -0.00019  -0.00853   0.00000  -0.00863  -1.93748
   D54        2.97522   0.00036   0.07275   0.00000   0.07271   3.04793
   D55        0.78527   0.00041   0.08718   0.00000   0.08712   0.87239
   D56       -1.22756   0.00029   0.08829   0.00000   0.08823  -1.13932
   D57       -0.26828   0.00026   0.05955   0.00000   0.05947  -0.20881
   D58       -2.45823   0.00031   0.07399   0.00000   0.07388  -2.38435
   D59        1.81213   0.00019   0.07510   0.00000   0.07499   1.88712
   D60        0.95010  -0.00013   0.08696   0.00000   0.08709   1.03719
   D61       -1.23985  -0.00008   0.10139   0.00000   0.10150  -1.13835
   D62        3.03051  -0.00020   0.10250   0.00000   0.10261   3.13313
   D63        0.12664  -0.00019  -0.03928   0.00000  -0.03923   0.08740
   D64       -2.69525  -0.00010  -0.02066   0.00000  -0.02073  -2.71598
   D65       -1.08361   0.00002  -0.00115   0.00000  -0.00115  -1.08476
   D66        3.13387   0.00002  -0.00195   0.00000  -0.00195   3.13192
   D67        0.89200   0.00003   0.00055   0.00000   0.00055   0.89255
   D68        3.07907   0.00003  -0.00169   0.00000  -0.00169   3.07738
   D69        1.01337   0.00003  -0.00249   0.00000  -0.00249   1.01088
   D70       -1.22850   0.00004   0.00001   0.00000   0.00001  -1.22849
   D71        0.99657   0.00000  -0.00209   0.00000  -0.00209   0.99449
   D72       -1.06913   0.00000  -0.00288   0.00000  -0.00288  -1.07201
   D73        2.97219   0.00001  -0.00039   0.00000  -0.00039   2.97180
   D74       -3.12244   0.00001  -0.00766   0.00000  -0.00766  -3.13010
   D75        1.03263  -0.00019  -0.00765   0.00000  -0.00765   1.02498
   D76       -1.04930  -0.00002  -0.00788   0.00000  -0.00788  -1.05718
   D77       -1.07026   0.00007  -0.00771   0.00000  -0.00771  -1.07797
   D78        3.08481  -0.00013  -0.00770   0.00000  -0.00770   3.07710
   D79        1.00288   0.00004  -0.00793   0.00000  -0.00793   0.99495
   D80        1.16028  -0.00008  -0.00612   0.00000  -0.00612   1.15416
   D81       -0.96784  -0.00027  -0.00611   0.00000  -0.00611  -0.97395
   D82       -3.04977  -0.00011  -0.00634   0.00000  -0.00634  -3.05611
   D83       -0.91997   0.00000   0.01453   0.00000   0.01471  -0.90526
   D84       -3.01587   0.00005   0.00668   0.00000   0.00649  -3.00938
   D85        1.19617   0.00005   0.01077   0.00000   0.01078   1.20695
   D86       -2.93141  -0.00004   0.01335   0.00000   0.01353  -2.91788
   D87        1.25587   0.00002   0.00550   0.00000   0.00531   1.26118
   D88       -0.81527   0.00002   0.00959   0.00000   0.00960  -0.80567
   D89        1.12830   0.00004   0.01371   0.00000   0.01389   1.14219
   D90       -0.96761   0.00009   0.00587   0.00000   0.00568  -0.96193
   D91       -3.03875   0.00009   0.00996   0.00000   0.00996  -3.02879
   D92        3.12089   0.00009   0.00762   0.00000   0.00762   3.12851
   D93       -0.01947   0.00003   0.00380   0.00000   0.00380  -0.01567
   D94       -1.82347  -0.00011  -0.07366   0.00000  -0.07362  -1.89709
   D95        0.40035   0.00002  -0.10048   0.00000  -0.10038   0.29997
   D96        2.41879   0.00005  -0.10052   0.00000  -0.10062   2.31818
   D97        0.34100  -0.00027  -0.06740   0.00000  -0.06738   0.27363
   D98        2.56482  -0.00014  -0.09421   0.00000  -0.09414   2.47068
   D99       -1.69992  -0.00011  -0.09426   0.00000  -0.09438  -1.79429
   D100       2.36943  -0.00019  -0.07424   0.00000  -0.07415   2.29528
   D101      -1.68994  -0.00006  -0.10105   0.00000  -0.10091  -1.79085
   D102       0.32851  -0.00003  -0.10109   0.00000  -0.10115   0.22736
   D103      -1.25841   0.00018   0.04150   0.00000   0.04148  -1.21693
   D104       1.88196   0.00023   0.04532   0.00000   0.04529   1.92725
   D105       2.87645   0.00009   0.03587   0.00000   0.03589   2.91233
   D106      -0.26637   0.00014   0.03968   0.00000   0.03970  -0.22667
   D107       0.81544   0.00011   0.04217   0.00000   0.04212   0.85755
   D108      -2.32738   0.00016   0.04598   0.00000   0.04593  -2.28145
   D109      -3.09421   0.00014   0.01424   0.00000   0.01419  -3.08002
   D110       0.04869   0.00008   0.01015   0.00000   0.01011   0.05880
         Item               Value     Threshold  Converged?
 Maximum Force            0.000537     0.000450     NO 
 RMS     Force            0.000146     0.000300     YES
 Maximum Displacement     0.288569     0.001800     NO 
 RMS     Displacement     0.061340     0.001200     NO 
 Predicted change in Energy=-3.202376D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 19:46:14 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.695115   -0.076415   -0.390673
      2          6           0       -3.832808   -1.066931   -0.715749
      3          6           0       -3.657768   -2.416844   -0.026867
      4          1           0       -2.685479   -2.863929   -0.217194
      5          1           0       -4.404766   -3.114008   -0.391117
      6          1           0       -3.784620   -2.330208    1.048434
      7          6           0       -5.220256   -0.485462   -0.466269
      8          1           0       -5.340371    0.472401   -0.963943
      9          1           0       -5.416906   -0.348577    0.589973
     10          1           0       -5.969771   -1.162652   -0.863561
     11          6           0       -2.367204    0.101276    1.078083
     12          8           0       -1.237915    0.152697    1.499923
     13          7           0       -1.443807   -0.411323   -1.096770
     14          1           0       -1.348580   -1.414127   -1.161509
     15          1           0       -1.508916   -0.077010   -2.046045
     16         29           0        0.210735    0.440605   -0.247679
     17          1           0        3.448372   -2.391470   -0.889804
     18          1           0        5.154772   -2.147788    0.891152
     19          1           0        5.473287   -0.501379    0.360849
     20          6           0        5.111645   -1.472353    0.042330
     21          6           0        3.704479   -1.394086   -0.537949
     22          1           0        3.901867    0.579408   -1.427519
     23          6           0        3.642305   -0.434539   -1.721803
     24          1           0        2.664225   -0.410096   -2.192589
     25          8           0        3.714920    0.612682    1.776065
     26          6           0        2.636420   -1.099812    0.541732
     27          1           0        5.788543   -1.847174   -0.718233
     28          7           0        1.268175   -1.324913    0.034212
     29          6           0        2.679768    0.316617    1.053329
     30          8           0        1.803292    1.123271    0.807093
     31          1           0        3.682137    1.531639    2.057132
     32          1           0        4.355068   -0.746711   -2.477276
     33         17           0       -0.322644    2.502404   -1.052579
     34          1           0       -3.745177   -1.222896   -1.789025
     35          1           0       -2.989230    0.913718   -0.727928
     36          8           0       -3.416836    0.248198    1.844713
     37          1           0       -3.140557    0.403985    2.751198
     38          1           0        2.829611   -1.750532    1.387071
     39          1           0        1.302120   -1.884775   -0.803971
     40          1           0        0.747179   -1.868814    0.706173
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543094   0.000000
     3  C    2.556690   1.525603   0.000000
     4  H    2.792924   2.189549   1.086948   0.000000
     5  H    3.485667   2.150127   1.084768   1.746063   0.000000
     6  H    2.887497   2.170377   1.086218   1.759200   1.752492
     7  C    2.559173   1.524913   2.522832   3.484858   2.753167
     8  H    2.761741   2.168845   3.472320   4.328647   3.750442
     9  H    2.905837   2.174928   2.784383   3.799896   3.103961
    10  H    3.482370   2.144207   2.760147   3.754824   2.545631
    11  C    1.515370   2.594328   3.037663   3.251382   4.080228
    12  O    2.397974   3.623557   3.845688   3.760846   4.927102
    13  N    1.475300   2.506456   3.173079   2.886291   4.070593
    14  H    2.048614   2.547672   2.761377   2.186540   3.580974
    15  H    2.036498   2.854838   3.764235   3.534956   4.510885
    16  Cu   2.954948   4.340736   4.814466   4.394192   5.827408
    17  H    6.584150   7.402720   7.158388   6.188678   7.902057
    18  H    8.219147   9.193855   8.864311   7.950523   9.693428
    19  H    8.213901   9.385218   9.337853   8.513592  10.245351
    20  C    7.942395   8.985671   8.820400   7.924581   9.666695
    21  C    6.535499   7.546478   7.450497   6.564669   8.290931
    22  H    6.710091   7.939914   8.251510   7.530908   9.149622
    23  C    6.485603   7.568974   7.751993   6.943099   8.585197
    24  H    5.663989   6.695067   6.977463   6.208286   7.779915
    25  O    6.801335   8.123942   8.172216   7.551491   9.193160
    26  C    5.508356   6.590390   6.455592   5.657798   7.382783
    27  H    8.672678   9.652936   9.488693   8.549496  10.276936
    28  N    4.176954   5.162269   5.045885   4.250077   5.963557
    29  C    5.579335   6.888939   6.985913   6.365216   8.002888
    30  O    4.807240   6.235516   6.561332   6.090648   7.611191
    31  H    7.017616   8.421154   8.591145   8.064745   9.642300
    32  H    7.382973   8.381338   8.543968   7.691546   9.310792
    33  Cl   3.566096   5.017455   6.031097   5.922700   6.974620
    34  H    2.091037   1.088083   2.130341   2.507309   2.442439
    35  H    1.086557   2.152845   3.468583   3.824098   4.282494
    36  O    2.371331   2.908361   3.265472   3.804166   4.156846
    37  H    3.209449   3.829168   3.992772   4.438210   4.883507
    38  H    6.040334   7.019757   6.673026   5.850601   7.573455
    39  H    4.406685   5.200398   5.048512   4.147770   5.852351
    40  H    4.033008   4.862217   4.499026   3.691341   5.412678
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785403   0.000000
     8  H    3.784791   1.086098   0.000000
     9  H    2.607951   1.083078   1.759124   0.000000
    10  H    3.129504   1.085449   1.754884   1.755317   0.000000
    11  C    2.814616   3.296845   3.625924   3.121106   4.283221
    12  O    3.585299   4.486892   4.796144   4.306188   5.450382
    13  N    3.709909   3.829438   3.997727   4.316776   4.593825
    14  H    3.414286   4.041739   4.419549   4.555696   4.637609
    15  H    4.453261   4.054203   4.019060   4.721729   4.740898
    16  Cu   5.031915   5.513713   5.597215   5.744111   6.414701
    17  H    7.488437   8.885794   9.243876   9.217174   9.498004
    18  H    8.942636  10.594674  10.975189  10.727919  11.305085
    19  H    9.461830  10.725495  10.937940  10.893675  11.527360
    20  C    8.993981  10.391381  10.678918  10.602508  11.122695
    21  C    7.712298   8.971155   9.245245   9.250133   9.682494
    22  H    8.583606   9.234233   9.254475   9.579716  10.040022
    23  C    8.150275   8.951197   9.060097   9.349920   9.677744
    24  H    7.468512   8.071611   8.146283   8.546995   8.768041
    25  O    8.089076   9.277464   9.461798   9.258568  10.193756
    26  C    6.557467   7.944863   8.268501   8.088433   8.720396
    27  H    9.746789  11.095558  11.370732  11.380655  11.779119
    28  N    5.250714   6.561622   6.920948   6.778821   7.295216
    29  C    6.985271   8.084731   8.271413   8.137156   8.982050
    30  O    6.573395   7.317082   7.388648   7.371889   8.272668
    31  H    8.466628   9.470419   9.573637   9.406400  10.437862
    32  H    9.010695   9.787708   9.888273  10.249781  10.458460
    33  Cl   6.305051   5.766949   5.413534   6.064452   6.734865
    34  H    3.046124   2.114084   2.469704   3.036239   2.410173
    35  H    3.783010   2.646440   2.403815   3.037081   3.635014
    36  O    2.723510   3.021791   3.411569   2.435322   3.980292
    37  H    3.284819   3.932983   4.318117   3.227849   4.850287
    38  H    6.648214   8.356771   8.787337   8.402731   9.101651
    39  H    5.431827   6.679334   7.050146   7.031949   7.307901
    40  H    4.568066   6.236871   6.732669   6.349848   6.933985
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206602   0.000000
    13  N    2.417728   2.665207   0.000000
    14  H    2.889605   3.090373   1.009393   0.000000
    15  H    3.244784   3.563720   1.008528   1.611209   0.000000
    16  Cu   2.918657   2.288142   2.045542   2.589706   2.541504
    17  H    6.626257   5.843360   5.281782   4.903036   5.591808
    18  H    7.853238   6.821237   7.106925   6.858954   7.570996
    19  H    7.896260   6.838533   7.069579   7.049011   7.397594
    20  C    7.712476   6.714334   6.737751   6.571691   7.080970
    21  C    6.458560   5.565313   5.270953   5.091427   5.584669
    22  H    6.768153   5.930376   5.446758   5.622467   5.485438
    23  C    6.651365   5.877151   5.124425   5.116879   5.173783
    24  H    6.022797   5.401674   4.251676   4.263075   4.188977
    25  O    6.143366   4.981808   5.992848   6.194863   6.509429
    26  C    5.173639   4.182987   4.450501   4.345117   4.992647
    27  H    8.575513   7.634842   7.383214   7.163976   7.625581
    28  N    4.042235   3.257626   3.077111   2.878387   3.687406
    29  C    5.051624   3.946461   4.707089   4.912084   5.225527
    30  O    4.302435   3.266645   4.064890   4.499787   4.533409
    31  H    6.292774   5.139929   6.324358   6.659227   6.809614
    32  H    7.651706   6.921597   5.970363   5.891374   5.917835
    33  Cl   3.805963   3.588051   3.122301   4.050139   3.007922
    34  H    3.445657   4.358417   2.536566   2.484758   2.525861
    35  H    2.075730   2.934209   2.068843   2.880727   2.215921
    36  O    1.308065   2.208098   3.602796   4.009786   4.345563
    37  H    1.867892   2.291044   4.283754   4.671830   5.089907
    38  H    5.525536   4.492191   5.121039   4.905681   5.780119
    39  H    4.577168   3.988859   3.130001   2.715797   3.565486
    40  H    3.703911   2.942302   3.189875   2.843797   3.984374
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.349168   0.000000
    18  H    5.695631   2.478504   0.000000
    19  H    5.380715   3.039220   1.758788   0.000000
    20  C    5.269007   2.116632   1.085619   1.083988   0.000000
    21  C    3.956841   1.088195   2.171116   2.175649   1.524129
    22  H    3.877595   3.053016   3.792572   2.614521   2.798883
    23  C    3.835960   2.135277   3.471355   2.773878   2.519560
    24  H    3.244377   2.497595   4.328031   3.797263   3.480391
    25  O    4.050243   4.025274   3.236733   2.517106   3.050254
    26  C    2.979933   2.092114   2.749990   2.904937   2.552436
    27  H    6.047090   2.408755   1.755606   1.753559   1.084960
    28  N    2.077184   2.597038   4.064124   4.297426   3.846306
    29  C    2.793586   3.420562   3.496460   2.992055   3.183796
    30  O    2.028501   4.235463   4.683942   4.038253   4.274030
    31  H    4.307336   4.912215   4.131143   3.196679   3.889330
    32  H    4.853485   2.459146   3.734815   3.060319   2.728989
    33  Cl   2.276702   6.180376   7.443416   6.679319   6.821218
    34  H    4.559848   7.343112   9.340656   9.493293   9.047618
    35  H    3.270206   7.238314   8.849802   8.648823   8.480025
    36  O    4.192183   7.847069   8.951116   9.044225   8.885036
    37  H    4.497306   8.030283   8.876024   8.985086   8.885801
    38  H    3.785763   2.444959   2.410420   3.098797   2.663343
    39  H    2.628302   2.206921   4.217290   4.546342   3.924130
    40  H    2.555586   3.180684   4.420285   4.932061   4.432430
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173700   0.000000
    23  C    1.525157   1.087228   0.000000
    24  H    2.188195   1.759604   1.085761   0.000000
    25  O    3.062986   3.209207   3.651989   4.230869   0.000000
    26  C    1.546951   2.880813   2.564758   2.820106   2.370522
    27  H    2.140354   3.154511   2.758447   3.741696   4.070912
    28  N    2.503543   3.563626   3.084290   2.782892   3.574198
    29  C    2.551215   2.777983   3.031842   3.326310   1.296743
    30  O    3.429393   3.113405   3.493430   3.477142   2.203164
    31  H    3.910858   3.619090   4.260022   4.781904   0.961538
    32  H    2.145542   1.750992   1.084538   1.747372   4.510948
    33  Cl   5.627183   4.656714   4.979389   4.324773   5.279602
    34  H    7.555916   7.864875   7.429731   6.473325   8.469490
    35  H    7.082922   6.934581   6.839798   5.988261   7.162837
    36  O    7.686826   8.023753   7.938364   7.328879   7.141393
    37  H    7.804234   8.190738   8.168113   7.668068   6.927626
    38  H    2.144330   3.807922   3.472377   3.825976   2.553403
    39  H    2.466347   3.635889   2.902079   2.440957   4.326139
    40  H    3.243275   4.527526   4.041530   3.769052   4.013724
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475909   0.000000
    28  N    1.476598   4.612230   0.000000
    29  C    1.506612   4.181496   2.392867   0.000000
    30  O    2.388853   5.199269   2.622461   1.216361   0.000000
    31  H    3.211619   4.853450   4.251977   1.867791   2.293342
    32  H    3.491825   2.521925   4.021293   4.049996   4.560206
    33  Cl   4.926849   7.508477   4.284877   4.269308   3.143245
    34  H    6.795024   9.613955   5.335569   7.192287   6.559713
    35  H    6.108541   9.201735   4.870095   5.972181   5.036712
    36  O    6.336939   9.782550   5.263261   6.148134   5.393713
    37  H    6.365266   9.840402   5.459672   6.063545   5.360836
    38  H    1.084139   3.632757   2.109375   2.099271   3.106195
    39  H    2.051204   4.487400   1.008537   3.192742   3.448919
    40  H    2.046371   5.238774   1.009355   2.937945   3.174608
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.119040   0.000000
    33  Cl   5.162456   5.870903   0.000000
    34  H    8.805985   8.143366   5.112137   0.000000
    35  H    7.255724   7.730198   3.120898   2.502499   0.000000
    36  O    7.217185   8.948292   4.801017   3.933952   2.691514
    37  H    6.949999   9.211159   5.178100   4.860652   3.519524
    38  H    3.456650   4.274091   5.828899   7.320780   6.740205
    39  H    5.051957   3.662736   4.684976   5.184942   5.123771
    40  H    4.690645   4.940681   4.831694   5.179236   4.874411
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960372   0.000000
    38  H    6.574378   6.491971   0.000000
    39  H    5.816670   6.133109   2.674306   0.000000
    40  H    4.808017   4.945931   2.194114   1.608959   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.85D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.729831   -0.005502   -0.368544
      2          6           0       -3.873957   -0.988609   -0.693531
      3          6           0       -3.695785   -2.347344   -0.023040
      4          1           0       -2.726954   -2.794943   -0.229135
      5          1           0       -4.448751   -3.037798   -0.387782
      6          1           0       -3.810958   -2.273470    1.054525
      7          6           0       -5.256881   -0.406132   -0.422236
      8          1           0       -5.379312    0.558087   -0.906902
      9          1           0       -5.441895   -0.281573    0.637628
     10          1           0       -6.012653   -1.076203   -0.819745
     11          6           0       -2.385814    0.153273    1.098695
     12          8           0       -1.251961    0.196201    1.509087
     13          7           0       -1.487121   -0.335461   -1.091944
     14          1           0       -1.395680   -1.337676   -1.169900
     15          1           0       -1.561263    0.010609   -2.036331
     16         29           0        0.178953    0.501143   -0.250199
     17          1           0        3.400846   -2.332434   -0.961186
     18          1           0        5.126783   -2.115559    0.804343
     19          1           0        5.444733   -0.463747    0.290769
     20          6           0        5.076740   -1.429687   -0.035683
     21          6           0        3.663746   -1.340182   -0.599957
     22          1           0        3.857775    0.643434   -1.467479
     23          6           0        3.591979   -0.366073   -1.771309
     24          1           0        2.609042   -0.332993   -2.231327
     25          8           0        3.704919    0.638143    1.738081
     26          6           0        2.608111   -1.055958    0.494534
     27          1           0        5.744374   -1.797192   -0.807915
     28          7           0        1.233873   -1.270801   -0.001099
     29          6           0        2.661252    0.353984    1.022851
     30          8           0        1.784706    1.166172    0.795799
     31          1           0        3.677954    1.553692    2.030651
     32          1           0        4.295724   -0.671102   -2.538071
     33         17           0       -0.356570    2.574183   -1.024208
     34          1           0       -3.798196   -1.131717   -1.769498
     35          1           0       -3.024451    0.989539   -0.690566
     36          8           0       -3.426797    0.293924    1.878185
     37          1           0       -3.140441    0.437814    2.783508
     38          1           0        2.808249   -1.717519    1.329782
     39          1           0        1.257199   -1.820486   -0.846351
     40          1           0        0.718358   -1.821324    0.669696
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6082718      0.1778929      0.1680883
 Leave Link  202 at Tue Aug  3 19:46:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.4755094483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    369.527 Ang**2
 GePol: Cavity volume                                =    401.430 Ang**3
 Leave Link  301 at Tue Aug  3 19:46:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.54D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 19:46:16 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 19:46:17 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999899    0.013992   -0.000942    0.002147 Ang=   1.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935   -0.011207    0.000897   -0.001927 Ang=  -1.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.45D-01
 Max alpha theta=  3.549 degrees.
 Max  beta theta=  3.549 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Aug  3 19:46:21 2021, MaxMem=  4294967296 cpu:        69.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for    148.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.55D-15 for   2111    154.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    148.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.34D-08 for   1968   1967.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.35D-14 for    134.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.78D-15 for   1966    512.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.09D-16 for   2127    156.
 E= -2905.10399694210    
 DIIS: error= 3.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10399694210     IErMin= 1 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.060 Goal=   None    Shift=    0.000
 Gap=   324.624 Goal=   None    Shift=    0.000
 RMSDP=4.98D-04 MaxDP=1.64D-01              OVMax= 1.57D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.13D-04    CP:  1.01D+00
 E= -2905.10404791112     Delta-E=       -0.000050969019 Rises=F Damp=F
 DIIS: error= 3.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10404791112     IErMin= 2 ErrMin= 3.97D-05
 ErrMax= 3.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-01 0.950D+00
 Coeff:      0.499D-01 0.950D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.13D-05 MaxDP=1.22D-02 DE=-5.10D-05 OVMax= 4.33D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  1.01D+00  1.07D+00
 E= -2905.10404869597     Delta-E=       -0.000000784849 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10404869597     IErMin= 3 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 1.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-01 0.478D+00 0.546D+00
 Coeff:     -0.245D-01 0.478D+00 0.546D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.66D-06 MaxDP=1.34D-03 DE=-7.85D-07 OVMax= 2.22D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.70D-06    CP:  1.01D+00  1.07D+00  7.03D-01
 E= -2905.10405041892     Delta-E=       -0.000001722946 Rises=F Damp=F
 DIIS: error= 6.92D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10405041892     IErMin= 4 ErrMin= 6.92D-06
 ErrMax= 6.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 8.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-02 0.129D+00 0.186D+00 0.694D+00
 Coeff:     -0.933D-02 0.129D+00 0.186D+00 0.694D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.98D-04 DE=-1.72D-06 OVMax= 3.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.01D+00  1.08D+00  7.17D-01  9.87D-01
 E= -2905.10405043504     Delta-E=       -0.000000016120 Rises=F Damp=F
 DIIS: error= 6.21D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10405043504     IErMin= 5 ErrMin= 6.21D-06
 ErrMax= 6.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-03-0.227D-01 0.207D-02 0.440D+00 0.581D+00
 Coeff:     -0.551D-03-0.227D-01 0.207D-02 0.440D+00 0.581D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.85D-07 MaxDP=9.27D-05 DE=-1.61D-08 OVMax= 1.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.91D-07    CP:  1.01D+00  1.08D+00  7.29D-01  1.04D+00  8.95D-01
 E= -2905.10405044291     Delta-E=       -0.000000007872 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10405044291     IErMin= 6 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 7.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.194D-01-0.135D-01 0.141D+00 0.246D+00 0.646D+00
 Coeff:      0.445D-03-0.194D-01-0.135D-01 0.141D+00 0.246D+00 0.646D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=6.72D-05 DE=-7.87D-09 OVMax= 1.10D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.01D+00  1.08D+00  7.32D-01  1.08D+00  8.09D-01
                    CP:  9.81D-01
 E= -2905.10405044374     Delta-E=       -0.000000000838 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10405044374     IErMin= 7 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-03-0.639D-02-0.736D-02 0.573D-02 0.280D-01 0.317D+00
 Coeff-Com:  0.662D+00
 Coeff:      0.306D-03-0.639D-02-0.736D-02 0.573D-02 0.280D-01 0.317D+00
 Coeff:      0.662D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.55D-08 MaxDP=1.12D-05 DE=-8.38D-10 OVMax= 1.14D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.57D-08    CP:  1.01D+00  1.08D+00  7.33D-01  1.08D+00  8.19D-01
                    CP:  1.06D+00  9.67D-01
 E= -2905.10405044424     Delta-E=       -0.000000000492 Rises=F Damp=F
 DIIS: error= 9.98D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10405044424     IErMin= 8 ErrMin= 9.98D-07
 ErrMax= 9.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 9.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.257D-02 0.638D-03-0.314D-01-0.532D-01-0.371D-01
 Coeff-Com:  0.213D+00 0.905D+00
 Coeff:      0.208D-05 0.257D-02 0.638D-03-0.314D-01-0.532D-01-0.371D-01
 Coeff:      0.213D+00 0.905D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.70D-08 MaxDP=1.57D-05 DE=-4.92D-10 OVMax= 1.48D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  1.01D+00  1.08D+00  7.33D-01  1.08D+00  8.15D-01
                    CP:  1.14D+00  1.05D+00  1.20D+00
 E= -2905.10405044475     Delta-E=       -0.000000000512 Rises=F Damp=F
 DIIS: error= 9.03D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10405044475     IErMin= 9 ErrMin= 9.03D-07
 ErrMax= 9.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03 0.412D-02 0.475D-02-0.367D-02-0.206D-01-0.194D+00
 Coeff-Com: -0.429D+00-0.996D-02 0.165D+01
 Coeff:     -0.199D-03 0.412D-02 0.475D-02-0.367D-02-0.206D-01-0.194D+00
 Coeff:     -0.429D+00-0.996D-02 0.165D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.46D-08 MaxDP=7.70D-06 DE=-5.12D-10 OVMax= 2.91D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  1.01D+00  1.08D+00  7.33D-01  1.08D+00  8.12D-01
                    CP:  1.19D+00  1.17D+00  1.64D+00  2.26D+00
 E= -2905.10405044538     Delta-E=       -0.000000000628 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10405044538     IErMin=10 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 2.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04-0.357D-02-0.138D-02 0.337D-01 0.614D-01 0.635D-01
 Coeff-Com: -0.153D+00-0.101D+01-0.277D+00 0.228D+01
 Coeff:      0.340D-04-0.357D-02-0.138D-02 0.337D-01 0.614D-01 0.635D-01
 Coeff:     -0.153D+00-0.101D+01-0.277D+00 0.228D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.87D-05 DE=-6.28D-10 OVMax= 5.35D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.29D-08    CP:  1.01D+00  1.08D+00  7.34D-01  1.08D+00  8.12D-01
                    CP:  1.23D+00  1.29D+00  2.28D+00  3.00D+00  3.00D+00
 E= -2905.10405044634     Delta-E=       -0.000000000962 Rises=F Damp=F
 DIIS: error= 3.07D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10405044634     IErMin=11 ErrMin= 3.07D-07
 ErrMax= 3.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04-0.317D-02-0.235D-02 0.148D-01 0.385D-01 0.866D-01
 Coeff-Com:  0.125D+00-0.447D+00-0.746D+00 0.999D+00 0.935D+00
 Coeff:      0.914D-04-0.317D-02-0.235D-02 0.148D-01 0.385D-01 0.866D-01
 Coeff:      0.125D+00-0.447D+00-0.746D+00 0.999D+00 0.935D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.08D-08 MaxDP=1.43D-05 DE=-9.62D-10 OVMax= 2.33D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.52D-08    CP:  1.01D+00  1.08D+00  7.34D-01  1.08D+00  8.22D-01
                    CP:  1.24D+00  1.34D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -2905.10405044659     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10405044659     IErMin=12 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 4.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04 0.308D-03-0.205D-03-0.893D-02-0.855D-02-0.330D-02
 Coeff-Com:  0.117D+00 0.235D+00-0.136D+00-0.563D+00 0.276D+00 0.109D+01
 Coeff:      0.187D-04 0.308D-03-0.205D-03-0.893D-02-0.855D-02-0.330D-02
 Coeff:      0.117D+00 0.235D+00-0.136D+00-0.563D+00 0.276D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.25D-08 MaxDP=8.31D-06 DE=-2.46D-10 OVMax= 1.16D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.01D+00  1.08D+00  7.34D-01  1.08D+00  8.34D-01
                    CP:  1.21D+00  1.42D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.41D+00
 E= -2905.10405044650     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 5.93D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10405044659     IErMin=13 ErrMin= 5.93D-08
 ErrMax= 5.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04 0.800D-03 0.456D-03-0.656D-02-0.117D-01-0.194D-01
 Coeff-Com:  0.147D-01 0.186D+00 0.107D+00-0.422D+00-0.111D+00 0.420D+00
 Coeff-Com:  0.841D+00
 Coeff:     -0.120D-04 0.800D-03 0.456D-03-0.656D-02-0.117D-01-0.194D-01
 Coeff:      0.147D-01 0.186D+00 0.107D+00-0.422D+00-0.111D+00 0.420D+00
 Coeff:      0.841D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.65D-06 DE= 8.19D-11 OVMax= 3.45D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.01D+00  1.08D+00  7.35D-01  1.08D+00  8.34D-01
                    CP:  1.21D+00  1.45D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.50D+00  1.21D+00
 E= -2905.10405044648     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 5.52D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2905.10405044659     IErMin=14 ErrMin= 5.52D-08
 ErrMax= 5.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-05 0.289D-03 0.239D-03-0.122D-02-0.343D-02-0.756D-02
 Coeff-Com: -0.149D-01 0.357D-01 0.664D-01-0.714D-01-0.954D-01-0.222D-01
 Coeff-Com:  0.364D+00 0.749D+00
 Coeff:     -0.866D-05 0.289D-03 0.239D-03-0.122D-02-0.343D-02-0.756D-02
 Coeff:     -0.149D-01 0.357D-01 0.664D-01-0.714D-01-0.954D-01-0.222D-01
 Coeff:      0.364D+00 0.749D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.69D-09 MaxDP=9.73D-07 DE= 2.27D-11 OVMax= 9.49D-07

 Error on total polarization charges =  0.01652
 SCF Done:  E(UBHandHLYP) =  -2905.10405045     A.U. after   14 cycles
            NFock= 14  Conv=0.47D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900696730779D+03 PE=-1.120332572158D+04 EE= 3.233049430904D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Aug  3 19:53:17 2021, MaxMem=  4294967296 cpu:      6593.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12286761D+03


 **** Warning!!: The largest beta MO coefficient is  0.12145166D+03

 Leave Link  801 at Tue Aug  3 19:53:18 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 19:53:20 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 19:53:20 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 20:07:59 2021, MaxMem=  4294967296 cpu:     14026.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.50D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D+01 5.20D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.15D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-03 5.22D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-05 5.40D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.85D-07 4.62D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-09 3.45D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-13 2.98D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.96D-15 4.03D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.89D-16 1.71D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-15 4.43D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.39D-15 2.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.21D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 21:37:08 2021, MaxMem=  4294967296 cpu:     85363.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Tue Aug  3 21:37:27 2021, MaxMem=  4294967296 cpu:       301.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 21:37:27 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 21:47:32 2021, MaxMem=  4294967296 cpu:      9665.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.97655939D-01-4.51698498D+00 6.67313522D-01
 Polarizability= 2.40084824D+02-5.60758711D+00 2.10695638D+02
                 7.48664042D+00-1.57061858D+00 1.99573937D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000033952   -0.000006230    0.000037855
      2        6          -0.000018956    0.000024462    0.000014196
      3        6           0.000029305   -0.000051362    0.000003617
      4        1           0.000006785    0.000003414    0.000029303
      5        1          -0.000000643    0.000002957   -0.000004824
      6        1          -0.000012424   -0.000000559   -0.000031394
      7        6          -0.000000618   -0.000007807    0.000001651
      8        1           0.000005702    0.000022166    0.000014085
      9        1          -0.000000992    0.000005572    0.000009286
     10        1           0.000002092    0.000008646   -0.000001827
     11        6          -0.000010779    0.000090163   -0.000037577
     12        8           0.000034712   -0.000094458   -0.000074047
     13        7          -0.000036348    0.000070048   -0.000161629
     14        1          -0.000080387   -0.000023885    0.000100826
     15        1          -0.000014539   -0.000037629   -0.000020247
     16       29           0.000006023    0.000077319   -0.000269727
     17        1          -0.000035465    0.000089788   -0.000019052
     18        1          -0.000000419   -0.000006317   -0.000000886
     19        1           0.000004382   -0.000007084    0.000054970
     20        6          -0.000025050    0.000003847   -0.000018214
     21        6          -0.000022013    0.000031557   -0.000068667
     22        1           0.000035831   -0.000018607    0.000012354
     23        6          -0.000340551    0.000060334    0.000347709
     24        1           0.000142012   -0.000078259    0.000031386
     25        8          -0.000070549    0.000035098   -0.000147103
     26        6          -0.000023094   -0.000047280    0.000009593
     27        1          -0.000006230    0.000002316    0.000004428
     28        7           0.000154325   -0.000188017    0.000065689
     29        6          -0.000055299    0.000081181    0.000046067
     30        8           0.000222843   -0.000097059   -0.000094807
     31        1          -0.000017771   -0.000022216   -0.000010601
     32        1          -0.000003391    0.000003804   -0.000017229
     33       17           0.000046297    0.000021317    0.000150460
     34        1          -0.000006885   -0.000002756   -0.000017023
     35        1           0.000001832   -0.000017201    0.000009582
     36        8          -0.000018412   -0.000017603    0.000011999
     37        1           0.000014245   -0.000062144    0.000021298
     38        1          -0.000043622   -0.000037899    0.000127180
     39        1           0.000029692   -0.000015837   -0.000080642
     40        1           0.000074405    0.000206220   -0.000028037
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000347709 RMS     0.000078431
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 21:47:33 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000397076 RMS     0.000087109
 Search for a local minimum.
 Step number  13 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .87109D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---   -0.00091   0.00066   0.00163   0.00199   0.00240
     Eigenvalues ---    0.00245   0.00273   0.00346   0.00355   0.00452
     Eigenvalues ---    0.00686   0.01009   0.01412   0.01536   0.02007
     Eigenvalues ---    0.02037   0.02171   0.02478   0.03104   0.03652
     Eigenvalues ---    0.03705   0.03837   0.03851   0.04101   0.04318
     Eigenvalues ---    0.04469   0.04509   0.04562   0.04611   0.04726
     Eigenvalues ---    0.04746   0.04782   0.04822   0.04843   0.04864
     Eigenvalues ---    0.04878   0.04971   0.04993   0.05018   0.05050
     Eigenvalues ---    0.05389   0.05612   0.05900   0.05963   0.06140
     Eigenvalues ---    0.06259   0.07209   0.08426   0.08858   0.09482
     Eigenvalues ---    0.11015   0.12641   0.12673   0.12975   0.13043
     Eigenvalues ---    0.13164   0.13507   0.13533   0.13983   0.14280
     Eigenvalues ---    0.15145   0.15222   0.15401   0.15626   0.16114
     Eigenvalues ---    0.16160   0.16898   0.17116   0.19015   0.19171
     Eigenvalues ---    0.19627   0.19845   0.20569   0.20907   0.24716
     Eigenvalues ---    0.25425   0.26121   0.27247   0.27386   0.30349
     Eigenvalues ---    0.30490   0.31100   0.31653   0.32067   0.33864
     Eigenvalues ---    0.34303   0.34838   0.34885   0.34971   0.34986
     Eigenvalues ---    0.35192   0.35255   0.35295   0.35391   0.35517
     Eigenvalues ---    0.35696   0.35728   0.36055   0.36155   0.36219
     Eigenvalues ---    0.36327   0.36545   0.38544   0.46953   0.47014
     Eigenvalues ---    0.47365   0.47452   0.48461   0.50317   0.55031
     Eigenvalues ---    0.55086   0.70320   0.80962   0.89099
 Eigenvalue     1 is  -9.12D-04 should be greater than     0.000000 Eigenvector:
                          D62       D61       D60       D56       D55
   1                   -0.29709  -0.29575  -0.27509  -0.20743  -0.20609
                          D96      D102       D95       D54      D101
   1                    0.19479   0.18811   0.18583  -0.18544   0.17915
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.28277753D-04 EMin=-9.12270925D-04
 I=     1 Eig=   -9.12D-04 Dot1=  4.94D-05
 I=     1 Stepn=  4.14D-01 RXN=   4.14D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.94D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.14D-01 in eigenvector direction(s).  Step.Grad= -4.81D-06.
 Quintic linear search produced a step of  0.10147.
 Iteration  1 RMS(Cart)=  0.08767776 RMS(Int)=  0.00184571
 Iteration  2 RMS(Cart)=  0.00410230 RMS(Int)=  0.00020470
 Iteration  3 RMS(Cart)=  0.00000626 RMS(Int)=  0.00020468
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020468
 ITry= 1 IFail=0 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 1.66D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91603  -0.00001  -0.00007  -0.00142  -0.00148   2.91454
    R2        2.86363  -0.00007  -0.00003   0.00011   0.00008   2.86371
    R3        2.78791  -0.00006  -0.00004  -0.00093  -0.00097   2.78694
    R4        2.05330  -0.00002   0.00001   0.00067   0.00069   2.05398
    R5        2.88297   0.00005  -0.00003  -0.00066  -0.00069   2.88228
    R6        2.88167   0.00001   0.00001   0.00050   0.00051   2.88218
    R7        2.05618   0.00001   0.00001   0.00016   0.00017   2.05635
    R8        2.05403   0.00000   0.00001  -0.00025  -0.00024   2.05379
    R9        2.04991   0.00000   0.00000   0.00020   0.00020   2.05012
   R10        2.05265  -0.00003   0.00000  -0.00005  -0.00005   2.05260
   R11        2.05243   0.00001   0.00000   0.00004   0.00004   2.05247
   R12        2.04672   0.00001   0.00000  -0.00013  -0.00014   2.04658
   R13        2.05120  -0.00001   0.00000   0.00001   0.00001   2.05121
   R14        2.28015   0.00000  -0.00001   0.00033   0.00032   2.28046
   R15        2.47189   0.00001   0.00001  -0.00032  -0.00031   2.47157
   R16        1.90748   0.00001   0.00001  -0.00005  -0.00004   1.90744
   R17        1.90584   0.00001   0.00000   0.00009   0.00009   1.90593
   R18        3.86551   0.00012  -0.00012   0.00548   0.00535   3.87087
   R19        3.92531   0.00003  -0.00005  -0.00456  -0.00494   3.92037
   R20        3.83331   0.00000  -0.00069   0.00458   0.00374   3.83705
   R21        4.30234  -0.00004   0.00015  -0.00588  -0.00573   4.29661
   R22        2.05639  -0.00007  -0.00002   0.00034   0.00032   2.05671
   R23        2.05152   0.00000   0.00001  -0.00003  -0.00003   2.05150
   R24        2.04844   0.00001  -0.00003   0.00030   0.00027   2.04871
   R25        2.88019  -0.00001   0.00002  -0.00052  -0.00050   2.87968
   R26        2.05028  -0.00001   0.00001  -0.00007  -0.00007   2.05021
   R27        2.88213  -0.00029   0.00003   0.00002   0.00004   2.88217
   R28        2.92331  -0.00040  -0.00006  -0.00020  -0.00025   2.92306
   R29        2.05456  -0.00001   0.00001  -0.00003  -0.00002   2.05455
   R30        2.05179  -0.00014  -0.00002   0.00065   0.00063   2.05242
   R31        2.04948   0.00001   0.00001  -0.00006  -0.00006   2.04942
   R32        2.45049  -0.00016   0.00001  -0.00084  -0.00083   2.44966
   R33        1.81704  -0.00002  -0.00001  -0.00009  -0.00010   1.81694
   R34        2.79037  -0.00015   0.00013  -0.00182  -0.00162   2.78874
   R35        2.84708  -0.00007   0.00001  -0.00045  -0.00006   2.84703
   R36        2.04873   0.00011   0.00004  -0.00009  -0.00005   2.04867
   R37        1.90586   0.00008   0.00002  -0.00076  -0.00074   1.90511
   R38        1.90740  -0.00017  -0.00011   0.00050   0.00039   1.90779
   R39        2.29859  -0.00021  -0.00009   0.00049   0.00065   2.29924
   R40        1.81484   0.00002   0.00000   0.00007   0.00007   1.81491
    A1        2.02528   0.00000   0.00024   0.00798   0.00822   2.03350
    A2        1.95929   0.00018   0.00006   0.00270   0.00277   1.96206
    A3        1.89650  -0.00006  -0.00002  -0.00200  -0.00201   1.89449
    A4        1.88281  -0.00025  -0.00026  -0.00458  -0.00487   1.87794
    A5        1.82612   0.00010   0.00000  -0.00301  -0.00302   1.82310
    A6        1.86283   0.00004  -0.00004  -0.00223  -0.00228   1.86055
    A7        1.96954   0.00001   0.00005   0.00295   0.00301   1.97255
    A8        1.97315  -0.00004  -0.00003  -0.00048  -0.00052   1.97263
    A9        1.81360   0.00000   0.00000  -0.00059  -0.00059   1.81301
   A10        1.94757   0.00001   0.00000  -0.00027  -0.00027   1.94729
   A11        1.88528  -0.00001  -0.00003  -0.00122  -0.00124   1.88404
   A12        1.86430   0.00002   0.00000  -0.00070  -0.00070   1.86360
   A13        1.96873   0.00003   0.00000  -0.00021  -0.00021   1.96853
   A14        1.91563   0.00000  -0.00001  -0.00137  -0.00137   1.91426
   A15        1.94232  -0.00001   0.00001   0.00159   0.00160   1.94392
   A16        1.86799   0.00000  -0.00003  -0.00206  -0.00210   1.86589
   A17        1.88664  -0.00001   0.00001   0.00185   0.00186   1.88849
   A18        1.87890   0.00000   0.00001   0.00011   0.00012   1.87902
   A19        1.94115   0.00000   0.00001   0.00059   0.00060   1.94176
   A20        1.95297  -0.00001  -0.00001   0.00021   0.00020   1.95317
   A21        1.90762   0.00001   0.00001  -0.00036  -0.00035   1.90727
   A22        1.89160  -0.00001  -0.00001  -0.00007  -0.00007   1.89152
   A23        1.88193   0.00000   0.00000  -0.00041  -0.00041   1.88152
   A24        1.88643   0.00000   0.00000  -0.00001  -0.00001   1.88642
   A25        2.14883  -0.00017  -0.00017  -0.00398  -0.00415   2.14468
   A26        1.99060   0.00013   0.00014   0.00366   0.00380   1.99441
   A27        2.14281   0.00004   0.00003   0.00018   0.00020   2.14302
   A28        1.91372  -0.00004  -0.00018  -0.00088  -0.00107   1.91265
   A29        1.89704   0.00023   0.00007  -0.00069  -0.00073   1.89631
   A30        1.97451  -0.00039  -0.00023  -0.00462  -0.00490   1.96960
   A31        1.84943  -0.00005   0.00009   0.00106   0.00122   1.85066
   A32        1.94344   0.00020  -0.00002   0.01187   0.01190   1.95533
   A33        1.88059   0.00009   0.00029  -0.00676  -0.00645   1.87414
   A34        1.68515   0.00003   0.00005   0.00338   0.00292   1.68807
   A35        1.61173  -0.00001   0.00023  -0.01103  -0.01157   1.60016
   A36        1.38555   0.00000   0.00044  -0.00208  -0.00129   1.38426
   A37        2.78465   0.00008  -0.00164   0.04466   0.04281   2.82747
   A38        1.63383  -0.00001  -0.00013  -0.00536  -0.00320   1.63062
   A39        1.89052  -0.00002   0.00001  -0.00039  -0.00039   1.89013
   A40        1.94584  -0.00001  -0.00001   0.00029   0.00028   1.94612
   A41        1.88428   0.00000  -0.00004   0.00013   0.00009   1.88437
   A42        1.95400   0.00003   0.00008   0.00035   0.00043   1.95443
   A43        1.88314   0.00000   0.00003  -0.00035  -0.00032   1.88282
   A44        1.90378  -0.00001  -0.00006  -0.00006  -0.00012   1.90366
   A45        1.86850  -0.00007  -0.00005   0.00093   0.00088   1.86938
   A46        1.89238   0.00004   0.00009  -0.00068  -0.00058   1.89179
   A47        1.81062   0.00009   0.00001  -0.00030  -0.00029   1.81033
   A48        1.94494   0.00018  -0.00001   0.00135   0.00135   1.94629
   A49        1.96220   0.00011   0.00037   0.00059   0.00096   1.96316
   A50        1.97570  -0.00035  -0.00041  -0.00191  -0.00232   1.97338
   A51        1.94648  -0.00001  -0.00007   0.00082   0.00075   1.94723
   A52        1.96867  -0.00003   0.00010  -0.00232  -0.00222   1.96644
   A53        1.91009   0.00002   0.00005   0.00046   0.00051   1.91060
   A54        1.88749   0.00005  -0.00001   0.00116   0.00115   1.88864
   A55        1.87558  -0.00001  -0.00001  -0.00001  -0.00002   1.87556
   A56        1.87179  -0.00002  -0.00006  -0.00005  -0.00011   1.87168
   A57        1.93254  -0.00003  -0.00002  -0.00001  -0.00004   1.93250
   A58        1.95075  -0.00006   0.00007  -0.00625  -0.00618   1.94457
   A59        1.97793  -0.00020   0.00020  -0.00254  -0.00242   1.97550
   A60        1.88283   0.00014   0.00027   0.00199   0.00226   1.88510
   A61        1.86157   0.00011   0.00049  -0.00284  -0.00239   1.85918
   A62        1.91944  -0.00002  -0.00050   0.00646   0.00597   1.92541
   A63        1.86961   0.00004  -0.00059   0.00390   0.00337   1.87298
   A64        1.97011  -0.00008   0.00067  -0.00349  -0.00366   1.96646
   A65        1.95647   0.00001  -0.00241   0.01908   0.01703   1.97349
   A66        1.86041   0.00000   0.00187  -0.02010  -0.01804   1.84237
   A67        1.91675   0.00007  -0.00005  -0.00287  -0.00271   1.91403
   A68        1.90882  -0.00003  -0.00001   0.00503   0.00513   1.91395
   A69        1.84577   0.00003   0.00001   0.00205   0.00203   1.84780
   A70        2.01183   0.00005  -0.00012   0.00114   0.00103   2.01286
   A71        2.13723  -0.00005  -0.00018   0.00107   0.00089   2.13812
   A72        2.13412  -0.00001   0.00030  -0.00220  -0.00191   2.13221
   A73        2.03509   0.00001   0.00029  -0.00270  -0.00308   2.03201
   A74        1.91832  -0.00002  -0.00002  -0.00037  -0.00039   1.91793
   A75        3.07070   0.00003   0.00049   0.00130   0.00164   3.07233
   A76        3.25674   0.00008   0.00134  -0.03445  -0.03314   3.22359
    D1       -0.87747   0.00008  -0.00037  -0.01916  -0.01954  -0.89701
    D2        1.35342   0.00008  -0.00035  -0.01739  -0.01775   1.33566
    D3       -2.91522   0.00008  -0.00037  -0.01880  -0.01918  -2.93440
    D4        1.29879  -0.00011  -0.00048  -0.01649  -0.01696   1.28182
    D5       -2.75351  -0.00011  -0.00046  -0.01473  -0.01518  -2.76869
    D6       -0.73896  -0.00011  -0.00048  -0.01613  -0.01660  -0.75556
    D7       -2.92819   0.00000  -0.00051  -0.01891  -0.01942  -2.94761
    D8       -0.69730  -0.00001  -0.00049  -0.01715  -0.01763  -0.71493
    D9        1.31725   0.00000  -0.00050  -0.01856  -0.01906   1.29819
   D10        2.39272  -0.00004   0.00118   0.04040   0.04157   2.43429
   D11       -0.79429   0.00007   0.00116   0.03705   0.03821  -0.75609
   D12        0.17771  -0.00007   0.00113   0.03450   0.03565   0.21335
   D13       -3.00930   0.00004   0.00111   0.03115   0.03228  -2.97703
   D14       -1.80115  -0.00005   0.00129   0.04037   0.04165  -1.75950
   D15        1.29502   0.00006   0.00127   0.03702   0.03828   1.33331
   D16       -0.62067  -0.00004  -0.00253  -0.04537  -0.04790  -0.66856
   D17        1.39363   0.00001  -0.00247  -0.04497  -0.04742   1.34621
   D18       -2.80149   0.00003  -0.00220  -0.05687  -0.05907  -2.86057
   D19        1.63223  -0.00010  -0.00238  -0.03647  -0.03886   1.59336
   D20       -2.63666  -0.00006  -0.00232  -0.03607  -0.03839  -2.67505
   D21       -0.54860  -0.00004  -0.00205  -0.04797  -0.05004  -0.59864
   D22       -2.69677  -0.00008  -0.00252  -0.04305  -0.04556  -2.74233
   D23       -0.68247  -0.00004  -0.00246  -0.04265  -0.04509  -0.72756
   D24        1.40559  -0.00002  -0.00219  -0.05455  -0.05674   1.34885
   D25       -0.92829   0.00000  -0.00005  -0.02213  -0.02218  -0.95047
   D26       -3.00947  -0.00001  -0.00001  -0.01846  -0.01846  -3.02794
   D27        1.19569   0.00000  -0.00002  -0.01871  -0.01873   1.17696
   D28        3.11066   0.00003  -0.00005  -0.02373  -0.02378   3.08689
   D29        1.02948   0.00002  -0.00001  -0.02005  -0.02006   1.00942
   D30       -1.04855   0.00003  -0.00002  -0.02030  -0.02033  -1.06887
   D31        1.06650   0.00001  -0.00004  -0.02197  -0.02201   1.04449
   D32       -1.01469   0.00000   0.00000  -0.01830  -0.01830  -1.03298
   D33       -3.09271   0.00001  -0.00001  -0.01855  -0.01856  -3.11127
   D34        0.90507  -0.00001  -0.00004  -0.00781  -0.00784   0.89722
   D35       -1.21331   0.00000  -0.00003  -0.00829  -0.00832  -1.22163
   D36        2.98099   0.00000  -0.00003  -0.00818  -0.00820   2.97278
   D37       -3.13580  -0.00002   0.00001  -0.00438  -0.00437  -3.14017
   D38        1.02900   0.00000   0.00002  -0.00486  -0.00484   1.02416
   D39       -1.05988   0.00000   0.00002  -0.00475  -0.00473  -1.06461
   D40       -1.07899  -0.00001  -0.00002  -0.00643  -0.00645  -1.08543
   D41        3.08582   0.00000  -0.00001  -0.00691  -0.00692   3.07890
   D42        0.99693   0.00000  -0.00001  -0.00680  -0.00681   0.99013
   D43       -3.08737  -0.00011   0.00005   0.00582   0.00587  -3.08150
   D44        0.00898   0.00000   0.00003   0.00236   0.00238   0.01135
   D45        2.16960  -0.00020   0.00315  -0.04130  -0.03782   2.13178
   D46       -1.29393  -0.00010   0.00145   0.00463   0.00579  -1.28814
   D47        0.00494   0.00000   0.00357  -0.04586  -0.04194  -0.03700
   D48        2.82460   0.00011   0.00187   0.00007   0.00168   2.82628
   D49       -2.01612  -0.00010   0.00330  -0.04962  -0.04605  -2.06217
   D50        0.80354   0.00001   0.00160  -0.00369  -0.00244   0.80110
   D51        2.22027  -0.00020  -0.00099  -0.00517  -0.00630   2.21397
   D52        0.10137   0.00001  -0.00031  -0.01899  -0.01947   0.08190
   D53       -1.93748  -0.00013  -0.00088  -0.01702  -0.01764  -1.95511
   D54        3.04793   0.00017   0.00738  -0.07684  -0.06934   2.97859
   D55        0.87239   0.00013   0.00884  -0.08540  -0.07641   0.79598
   D56       -1.13932   0.00008   0.00895  -0.08596  -0.07687  -1.21619
   D57       -0.20881   0.00008   0.00603  -0.04239  -0.03620  -0.24500
   D58       -2.38435   0.00004   0.00750  -0.05095  -0.04327  -2.42761
   D59        1.88712   0.00000   0.00761  -0.05150  -0.04372   1.84340
   D60        1.03719  -0.00002   0.00884  -0.11399  -0.10551   0.93168
   D61       -1.13835  -0.00006   0.01030  -0.12255  -0.11258  -1.25093
   D62        3.13313  -0.00011   0.01041  -0.12311  -0.11304   3.02009
   D63        0.08740  -0.00002  -0.00398   0.02847   0.02436   0.11176
   D64       -2.71598  -0.00011  -0.00210  -0.02225  -0.02400  -2.73998
   D65       -1.08476   0.00001  -0.00012   0.00127   0.00116  -1.08361
   D66        3.13192  -0.00011  -0.00020   0.00076   0.00056   3.13248
   D67        0.89255   0.00013   0.00006   0.00175   0.00181   0.89436
   D68        3.07738   0.00002  -0.00017   0.00132   0.00115   3.07853
   D69        1.01088  -0.00009  -0.00025   0.00081   0.00056   1.01144
   D70       -1.22849   0.00014   0.00000   0.00180   0.00180  -1.22669
   D71        0.99449   0.00000  -0.00021   0.00157   0.00136   0.99585
   D72       -1.07201  -0.00011  -0.00029   0.00106   0.00077  -1.07124
   D73        2.97180   0.00012  -0.00004   0.00205   0.00201   2.97381
   D74       -3.13010  -0.00003  -0.00078  -0.00012  -0.00090  -3.13100
   D75        1.02498  -0.00006  -0.00078  -0.00056  -0.00134   1.02364
   D76       -1.05718  -0.00003  -0.00080   0.00067  -0.00013  -1.05731
   D77       -1.07797   0.00002  -0.00078   0.00138   0.00060  -1.07737
   D78        3.07710  -0.00002  -0.00078   0.00094   0.00016   3.07727
   D79        0.99495   0.00002  -0.00080   0.00218   0.00137   0.99632
   D80        1.15416   0.00003  -0.00062   0.00174   0.00112   1.15528
   D81       -0.97395  -0.00001  -0.00062   0.00130   0.00068  -0.97327
   D82       -3.05611   0.00002  -0.00064   0.00254   0.00189  -3.05421
   D83       -0.90526   0.00004   0.00149  -0.02740  -0.02592  -0.93118
   D84       -3.00938   0.00008   0.00066  -0.01728  -0.01660  -3.02598
   D85        1.20695   0.00007   0.00109  -0.02192  -0.02084   1.18611
   D86       -2.91788   0.00001   0.00137  -0.02860  -0.02724  -2.94512
   D87        1.26118   0.00006   0.00054  -0.01847  -0.01791   1.24327
   D88       -0.80567   0.00004   0.00097  -0.02312  -0.02215  -0.82783
   D89        1.14219  -0.00003   0.00141  -0.02934  -0.02795   1.11424
   D90       -0.96193   0.00002   0.00058  -0.01922  -0.01862  -0.98056
   D91       -3.02879   0.00000   0.00101  -0.02387  -0.02286  -3.05165
   D92        3.12851  -0.00001   0.00077  -0.00142  -0.00068   3.12784
   D93       -0.01567   0.00001   0.00039   0.00127   0.00168  -0.01399
   D94       -1.89709   0.00011  -0.00747   0.05669   0.04913  -1.84796
   D95        0.29997   0.00012  -0.01018   0.07700   0.06674   0.36671
   D96        2.31818   0.00018  -0.01021   0.08072   0.07057   2.38875
   D97        0.27363  -0.00011  -0.00684   0.04759   0.04061   0.31423
   D98        2.47068  -0.00010  -0.00955   0.06790   0.05822   2.52890
   D99       -1.79429  -0.00003  -0.00958   0.07162   0.06205  -1.73224
   D100       2.29528  -0.00001  -0.00752   0.05392   0.04631   2.34159
   D101      -1.79085   0.00000  -0.01024   0.07423   0.06393  -1.72692
   D102       0.22736   0.00006  -0.01026   0.07795   0.06776   0.29512
   D103      -1.21693  -0.00002   0.00421  -0.03601  -0.03178  -1.24872
   D104       1.92725  -0.00004   0.00460  -0.03870  -0.03413   1.89311
   D105       2.91233   0.00011   0.00364  -0.02445  -0.02077   2.89156
   D106      -0.22667   0.00009   0.00403  -0.02713  -0.02312  -0.24979
   D107       0.85755   0.00005   0.00427  -0.03246  -0.02818   0.82937
   D108      -2.28145   0.00003   0.00466  -0.03515  -0.03053  -2.31198
   D109      -3.08002  -0.00007   0.00144  -0.01116  -0.00965  -3.08967
   D110       0.05880  -0.00005   0.00103  -0.00828  -0.00713   0.05167
         Item               Value     Threshold  Converged?
 Maximum Force            0.000397     0.000450     YES
 RMS     Force            0.000087     0.000300     YES
 Maximum Displacement     0.369518     0.001800     NO 
 RMS     Displacement     0.088630     0.001200     NO 
 Predicted change in Energy=-1.054352D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 21:47:33 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.662759   -0.091921   -0.375125
      2          6           0       -3.819849   -1.037736   -0.756300
      3          6           0       -3.684123   -2.425471   -0.138139
      4          1           0       -2.730500   -2.895404   -0.363843
      5          1           0       -4.457695   -3.077281   -0.530161
      6          1           0       -3.798257   -2.390899    0.941485
      7          6           0       -5.195316   -0.436133   -0.487333
      8          1           0       -5.286839    0.551077   -0.930835
      9          1           0       -5.400337   -0.354444    0.572948
     10          1           0       -5.956754   -1.070643   -0.929843
     11          6           0       -2.348853    0.031683    1.102255
     12          8           0       -1.221767    0.081129    1.530654
     13          7           0       -1.407247   -0.430358   -1.070934
     14          1           0       -1.314399   -1.433556   -1.132648
     15          1           0       -1.465064   -0.096956   -2.021051
     16         29           0        0.236564    0.442275   -0.215227
     17          1           0        3.419623   -2.421169   -0.796332
     18          1           0        5.214390   -2.058001    0.874561
     19          1           0        5.470514   -0.434899    0.247834
     20          6           0        5.111988   -1.426865   -0.002776
     21          6           0        3.674871   -1.402916   -0.509015
     22          1           0        3.782234    0.526152   -1.506267
     23          6           0        3.528230   -0.506166   -1.733967
     24          1           0        2.524719   -0.525195   -2.148944
     25          8           0        3.770513    0.685400    1.749218
     26          6           0        2.659185   -1.071707    0.609610
     27          1           0        5.754904   -1.826945   -0.779728
     28          7           0        1.272328   -1.314073    0.167239
     29          6           0        2.720392    0.364612    1.060199
     30          8           0        1.843314    1.164855    0.794266
     31          1           0        3.747714    1.615722    1.990955
     32          1           0        4.204220   -0.843616   -2.511993
     33         17           0       -0.330077    2.481340   -1.046314
     34          1           0       -3.727792   -1.140982   -1.835645
     35          1           0       -2.925627    0.917097   -0.682011
     36          8           0       -3.403193    0.138174    1.868823
     37          1           0       -3.132177    0.266319    2.781246
     38          1           0        2.893648   -1.689697    1.468920
     39          1           0        1.271866   -1.951165   -0.614084
     40          1           0        0.757606   -1.777557    0.901714
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542310   0.000000
     3  C    2.558281   1.525238   0.000000
     4  H    2.804324   2.188980   1.086819   0.000000
     5  H    3.486862   2.148890   1.084875   1.744691   0.000000
     6  H    2.882381   2.171172   1.086190   1.760259   1.752632
     7  C    2.558304   1.525182   2.522520   3.484047   2.742550
     8  H    2.758271   2.169528   3.472305   4.328347   3.743394
     9  H    2.908968   2.175254   2.782119   3.802905   3.085330
    10  H    3.480806   2.144192   2.761740   3.749510   2.536439
    11  C    1.515410   2.600329   3.059269   3.295897   4.096053
    12  O    2.395495   3.637588   3.889872   3.837335   4.969280
    13  N    1.474787   2.507698   3.167766   2.885728   4.074784
    14  H    2.047413   2.564292   2.754730   2.175639   3.597935
    15  H    2.035575   2.833668   3.727138   3.489839   4.478943
    16  Cu   2.952458   4.351745   4.858157   4.468295   5.875588
    17  H    6.526728   7.370580   7.134174   6.183523   7.909076
    18  H    8.214418   9.236781   8.963488   8.084316   9.826567
    19  H    8.164303   9.363896   9.376498   8.583989  10.303242
    20  C    7.897304   8.972008   8.853649   7.986964   9.725268
    21  C    6.473190   7.507685   7.438949   6.578554   8.303167
    22  H    6.572627   7.797427   8.144343   7.444990   9.046212
    23  C    6.351881   7.431868   7.632066   6.837938   8.475540
    24  H    5.499462   6.515804   6.797359   6.035048   7.608397
    25  O    6.819387   8.176822   8.295253   7.716887   9.330420
    26  C    5.500252   6.621537   6.529116   5.772537   7.481403
    27  H    8.604131   9.607253   9.479720   8.562514  10.291881
    28  N    4.156047   5.182621   5.088700   4.336507   6.035598
    29  C    5.589892   6.931162   7.087904   6.509057   8.117932
    30  O    4.821997   6.271130   6.656754   6.224684   7.710547
    31  H    7.043333   8.476808   8.723329   8.237875   9.783100
    32  H    7.230950   8.216193   8.388289   7.544185   9.162188
    33  Cl   3.537452   4.964525   6.012586   5.927661   6.942759
    34  H    2.089962   1.088173   2.129166   2.497758   2.446692
    35  H    1.086920   2.150936   3.470428   3.830727   4.280812
    36  O    2.374129   2.906481   3.267887   3.826213   4.148041
    37  H    3.211133   3.832452   4.009138   4.477658   4.888975
    38  H    6.068529   7.102654   6.811099   6.036869   7.743640
    39  H    4.358344   5.174954   5.001331   4.119847   5.839782
    40  H    4.021267   4.924372   4.607607   3.875319   5.562277
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.795426   0.000000
     8  H    3.791660   1.086119   0.000000
     9  H    2.617179   1.083006   1.759038   0.000000
    10  H    3.147071   1.085452   1.754640   1.755255   0.000000
    11  C    2.827635   3.293629   3.610400   3.121028   4.285031
    12  O    3.618887   4.486526   4.775415   4.308987   5.459004
    13  N    3.689238   3.832765   4.004257   4.318897   4.596507
    14  H    3.374624   4.058670   4.445197   4.557240   4.660933
    15  H    4.413908   4.047482   4.026720   4.720328   4.723777
    16  Cu   5.064054   5.509171   5.570629   5.747228   6.415355
    17  H    7.424199   8.846074   9.200805   9.161767   9.474080
    18  H    9.019042  10.622956  10.970075  10.754790  11.358926
    19  H    9.498274  10.691137  10.866557  10.876010  11.505370
    20  C    9.011851  10.366140  10.625872  10.582558  11.113208
    21  C    7.676439   8.922744   9.181953   9.199421   9.646538
    22  H    8.483191   9.086287   9.087344   9.456119   9.885843
    23  C    8.024193   8.812449   8.914495   9.223025   9.535731
    24  H    7.280909   7.897330   7.978883   8.381191   8.585982
    25  O    8.209892   9.308387   9.446499   9.304266  10.241131
    26  C    6.599165   7.956157   8.255041   8.091459   8.752389
    27  H    9.723349  11.042064  11.295925  11.333023  11.737013
    28  N    5.241169   6.559700   6.907042   6.753514   7.315906
    29  C    7.078116   8.105213   8.253165   8.167050   9.017377
    30  O    6.670261   7.331300   7.361506   7.404575   8.295243
    31  H    8.607908   9.504199   9.554762   9.464626  10.484480
    32  H    8.852132   9.623750   9.722419  10.099686  10.285919
    33  Cl   6.302248   5.700408   5.320595   6.030855   6.655045
    34  H    3.046262   2.113855   2.472321   3.036012   2.407009
    35  H    3.786827   2.649645   2.402333   3.052200   3.633216
    36  O    2.722543   3.015460   3.399514   2.431162   3.976737
    37  H    3.299877   3.928561   4.301535   3.225908   4.851586
    38  H    6.749183   8.416037   8.814775   8.448423   9.190588
    39  H    5.321590   6.643481   7.026960   6.962533   7.288894
    40  H    4.597137   6.258287   6.731723   6.328792   6.995496
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206770   0.000000
    13  N    2.413059   2.657872   0.000000
    14  H    2.865626   3.065295   1.009374   0.000000
    15  H    3.248487   3.564479   1.008574   1.611974   0.000000
    16  Cu   2.930653   2.303314   2.048375   2.601133   2.539155
    17  H    6.549537   5.763581   5.228519   4.847623   5.546357
    18  H    7.849921   6.813990   7.090857   6.858856   7.539587
    19  H    7.879736   6.833633   7.003055   6.995576   7.305087
    20  C    7.681966   6.688939   6.680899   6.524960   7.007118
    21  C    6.398400   5.508149   5.204762   5.028188   5.514591
    22  H    6.681251   5.870346   5.294822   5.473181   5.309181
    23  C    6.547789   5.793543   4.980391   4.967161   5.018252
    24  H    5.884905   5.286135   4.078168   4.073917   4.014737
    25  O    6.188097   5.033465   6.000614   6.217029   6.499098
    26  C    5.151758   4.152005   4.446508   4.353822   4.987981
    27  H    8.524508   7.592928   7.302854   7.089031   7.527396
    28  N    3.974703   3.166386   3.081258   2.897437   3.709892
    29  C    5.080340   3.980240   4.712867   4.931686   5.217776
    30  O    4.353527   3.333384   4.073061   4.520607   4.523664
    31  H    6.361376   5.221360   6.335238   6.684309   6.797243
    32  H    7.534700   6.829311   5.808270   5.718896   5.739278
    33  Cl   3.833096   3.632752   3.104656   4.037667   2.980925
    34  H    3.450779   4.371005   2.544543   2.530667   2.498860
    35  H    2.073700   2.915110   2.066972   2.885256   2.225887
    36  O    1.307899   2.208219   3.598499   3.980229   4.352326
    37  H    1.867528   2.290839   4.277854   4.638153   5.096399
    38  H    5.530046   4.480656   5.151164   4.953930   5.806470
    39  H    4.470695   3.866307   3.114356   2.688047   3.592831
    40  H    3.600507   2.787149   3.223798   2.924067   4.038222
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.320748   0.000000
    18  H    5.676070   2.478904   0.000000
    19  H    5.327110   3.040017   1.758649   0.000000
    20  C    5.225761   2.117184   1.085606   1.084132   0.000000
    21  C    3.913183   1.088366   2.171069   2.175824   1.523862
    22  H    3.774334   3.053227   3.794372   2.617399   2.800537
    23  C    3.747156   2.134992   3.472139   2.775803   2.520516
    24  H    3.148160   2.495021   4.327287   3.798738   3.480375
    25  O    4.050549   4.031590   3.221189   2.529670   3.054620
    26  C    2.973481   2.091886   2.751735   2.905164   2.552919
    27  H    5.993338   2.409754   1.755624   1.753440   1.084924
    28  N    2.074571   2.600963   4.073522   4.290012   3.845076
    29  C    2.793232   3.419972   3.481888   2.976966   3.171598
    30  O    2.030478   4.227803   4.664483   4.001798   4.246942
    31  H    4.309570   4.916615   4.110196   3.195553   3.885041
    32  H    4.761402   2.459218   3.736834   3.063853   2.731372
    33  Cl   2.273669   6.177162   7.418659   6.620131   6.780790
    34  H    4.566025   7.335162   9.388758   9.457710   9.032323
    35  H    3.231532   7.170725   8.805340   8.554981   8.399927
    36  O    4.205184   7.759131   8.948434   9.038733   8.857795
    37  H    4.512009   7.933961   8.871476   8.995342   8.864756
    38  H    3.800231   2.437842   2.423789   3.115415   2.675071
    39  H    2.638086   2.206123   4.215563   4.546494   3.923662
    40  H    2.539034   3.222411   4.465681   4.943864   4.461135
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174245   0.000000
    23  C    1.525179   1.087219   0.000000
    24  H    2.186918   1.760599   1.086095   0.000000
    25  O    3.077309   3.259398   3.689324   4.267694   0.000000
    26  C    1.546816   2.879466   2.562700   2.815383   2.370903
    27  H    2.140006   3.155369   2.759187   3.742113   4.079860
    28  N    2.497484   3.533649   3.058821   2.748729   3.569520
    29  C    2.549043   2.782148   3.036152   3.335962   1.296304
    30  O    3.412710   3.075679   3.467450   3.461656   2.203612
    31  H    3.920119   3.663184   4.292508   4.818507   0.961486
    32  H    2.145913   1.750949   1.084509   1.747547   4.547957
    33  Cl   5.604975   4.576616   4.927940   4.290094   5.277806
    34  H    7.525157   7.699891   7.284448   6.290568   8.509494
    35  H    6.998498   6.769611   6.692127   5.825665   7.127612
    36  O    7.624176   7.948089   7.838360   7.191846   7.195541
    37  H    7.742614   8.139985   8.083619   7.545445   6.991983
    38  H    2.145876   3.814618   3.473029   3.818523   2.547263
    39  H    2.466992   3.637999   2.904021   2.441071   4.333579
    40  H    3.262046   4.500424   4.029839   3.741338   3.982716
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.476223   0.000000
    28  N    1.475739   4.610127   0.000000
    29  C    1.506582   4.170914   2.390031   0.000000
    30  O    2.387876   5.169997   2.619975   1.216707   0.000000
    31  H    3.211741   4.853602   4.247019   1.867344   2.293924
    32  H    3.490496   2.524342   3.999450   4.052421   4.532017
    33  Cl   4.929697   7.460522   4.294831   4.268875   3.137594
    34  H    6.839412   9.565932   5.389129   7.227158   6.578034
    35  H    6.067434   9.104447   4.829304   5.934482   4.998358
    36  O    6.308871   9.733821   5.183137   6.180893   5.452943
    37  H    6.328206   9.800128   5.360069   6.101166   5.432400
    38  H    1.084112   3.641709   2.112853   2.101727   3.115578
    39  H    2.048299   4.487817   1.008143   3.203791   3.466927
    40  H    2.049280   5.272824   1.009559   2.909731   3.138167
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.151047   0.000000
    33  Cl   5.157779   5.810628   0.000000
    34  H    8.838862   7.966347   5.028789   0.000000
    35  H    7.222625   7.568597   3.052286   2.491993   0.000000
    36  O    7.302982   8.833357   4.840712   3.932516   2.709528
    37  H    7.055377   9.114442   5.235293   4.863223   3.529919
    38  H    3.453657   4.275643   5.840921   7.420560   6.729476
    39  H    5.063471   3.664344   4.732879   5.210105   5.084338
    40  H    4.652046   4.940120   4.807917   5.293124   4.830689
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960410   0.000000
    38  H    6.568960   6.469834   0.000000
    39  H    5.690900   5.986744   2.652819   0.000000
    40  H    4.681621   4.779172   2.211813   1.610045   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.43D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.709072   -0.001788   -0.346290
      2          6           0       -3.882370   -0.935876   -0.706248
      3          6           0       -3.751230   -2.323802   -0.087528
      4          1           0       -2.806561   -2.804357   -0.328033
      5          1           0       -4.538124   -2.968033   -0.465307
      6          1           0       -3.847047   -2.285948    0.993766
      7          6           0       -5.246676   -0.319056   -0.415765
      8          1           0       -5.334999    0.668230   -0.859749
      9          1           0       -5.433179   -0.233150    0.647596
     10          1           0       -6.022091   -0.946214   -0.844263
     11          6           0       -2.369376    0.121266    1.125421
     12          8           0       -1.234869    0.159451    1.534967
     13          7           0       -1.468974   -0.354987   -1.062114
     14          1           0       -1.387885   -1.359238   -1.123266
     15          1           0       -1.538995   -0.022800   -2.011836
     16         29           0        0.198047    0.501615   -0.235607
     17          1           0        3.340248   -2.396878   -0.863439
     18          1           0        5.166289   -2.049773    0.776701
     19          1           0        5.429295   -0.430709    0.142425
     20          6           0        5.056081   -1.419252   -0.100133
     21          6           0        3.611095   -1.380872   -0.582521
     22          1           0        3.722485    0.545027   -1.585440
     23          6           0        3.453722   -0.484943   -1.806741
     24          1           0        2.443313   -0.494010   -2.204980
     25          8           0        3.766522    0.710609    1.669452
     26          6           0        2.617719   -1.036662    0.552101
     27          1           0        5.681698   -1.827682   -0.886803
     28          7           0        1.221198   -1.264998    0.133295
     29          6           0        2.701739    0.399776    0.998613
     30          8           0        1.828964    1.208862    0.745591
     31          1           0        3.757680    1.641581    1.909592
     32          1           0        4.113057   -0.831103   -2.595164
     33         17           0       -0.360502    2.545043   -1.061438
     34          1           0       -3.809356   -1.042163   -1.786754
     35          1           0       -2.966207    1.009401   -0.650879
     36          8           0       -3.409645    0.240513    1.909143
     37          1           0       -3.122163    0.367489    2.816678
     38          1           0        2.859802   -1.655487    1.408693
     39          1           0        1.200957   -1.903540   -0.646581
     40          1           0        0.713821   -1.721536    0.877170
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6097605      0.1783745      0.1688596
 Leave Link  202 at Tue Aug  3 21:47:33 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.5408435856 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.86D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    368.118 Ang**2
 GePol: Cavity volume                                =    401.050 Ang**3
 Leave Link  301 at Tue Aug  3 21:47:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.56D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 21:47:36 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 21:47:36 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975    0.005900   -0.003015    0.002326 Ang=   0.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75830999644    
 Leave Link  401 at Tue Aug  3 21:47:42 2021, MaxMem=  4294967296 cpu:        84.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.61D-15 for   1990    887.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2730.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.39D-12 for   2200   2196.
 E= -2905.08364128871    
 DIIS: error= 2.22D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08364128871     IErMin= 1 ErrMin= 2.22D-03
 ErrMax= 2.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-02 BMatP= 5.52D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.91D-03 MaxDP=2.07D-01              OVMax= 2.07D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.87D-03    CP:  1.01D+00
 E= -2905.10312125292     Delta-E=       -0.019479964213 Rises=F Damp=F
 DIIS: error= 5.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10312125292     IErMin= 2 ErrMin= 5.21D-04
 ErrMax= 5.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 5.52D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03
 Coeff-Com: -0.765D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.761D-01 0.108D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=7.20D-02 DE=-1.95D-02 OVMax= 9.06D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  1.02D+00  1.09D+00
 E= -2905.10361608022     Delta-E=       -0.000494827303 Rises=F Damp=F
 DIIS: error= 7.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10361608022     IErMin= 2 ErrMin= 5.21D-04
 ErrMax= 7.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03
 Coeff-Com: -0.664D-01 0.576D+00 0.490D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.659D-01 0.572D+00 0.494D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-04 MaxDP=1.05D-01 DE=-4.95D-04 OVMax= 4.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  1.01D+00  1.09D+00  4.29D-01
 E= -2905.10392888243     Delta-E=       -0.000312802206 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10392888243     IErMin= 4 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 1.92D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com: -0.861D-02 0.209D-01 0.134D+00 0.854D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.859D-02 0.208D-01 0.133D+00 0.854D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=5.01D-03 DE=-3.13D-04 OVMax= 1.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.89D-05    CP:  1.01D+00  1.08D+00  4.49D-01  1.02D+00
 E= -2905.10394797323     Delta-E=       -0.000019090803 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10394797323     IErMin= 5 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 6.70D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com:  0.317D-02-0.595D-01 0.170D-01 0.492D+00 0.548D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.317D-02-0.594D-01 0.169D-01 0.491D+00 0.548D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=7.24D-03 DE=-1.91D-05 OVMax= 9.24D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.01D+00  1.08D+00  4.85D-01  1.00D+00  9.38D-01
 E= -2905.10395610008     Delta-E=       -0.000008126848 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10395610008     IErMin= 6 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 3.20D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.212D-02-0.249D-01-0.816D-02 0.889D-01 0.222D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.212D-02-0.249D-01-0.815D-02 0.888D-01 0.222D+00 0.720D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.15D-06 MaxDP=2.46D-03 DE=-8.13D-06 OVMax= 9.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.35D-06    CP:  1.01D+00  1.08D+00  4.85D-01  1.03D+00  8.96D-01
                    CP:  1.18D+00
 E= -2905.10396141904     Delta-E=       -0.000005318957 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10396141904     IErMin= 7 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 5.86D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.873D-03 0.246D-01-0.144D-01-0.263D+00-0.242D+00 0.316D+00
 Coeff-Com:  0.118D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.872D-03 0.245D-01-0.144D-01-0.262D+00-0.242D+00 0.315D+00
 Coeff:      0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.29D-06 MaxDP=1.53D-03 DE=-5.32D-06 OVMax= 1.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.72D-06    CP:  1.01D+00  1.08D+00  4.83D-01  1.04D+00  9.80D-01
                    CP:  1.29D+00  1.72D+00
 E= -2905.10397010298     Delta-E=       -0.000008683946 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10397010298     IErMin= 8 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.89D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.206D-02 0.294D-01 0.183D-02-0.159D+00-0.276D+00-0.510D+00
 Coeff-Com:  0.352D+00 0.156D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.206D-02 0.294D-01 0.183D-02-0.159D+00-0.276D+00-0.509D+00
 Coeff:      0.352D+00 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=3.19D-03 DE=-8.68D-06 OVMax= 2.98D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.78D-06    CP:  1.01D+00  1.08D+00  4.90D-01  1.03D+00  1.05D+00
                    CP:  1.81D+00  2.50D+00  2.05D+00
 E= -2905.10398036411     Delta-E=       -0.000010261127 Rises=F Damp=F
 DIIS: error= 7.40D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10398036411     IErMin= 9 ErrMin= 7.40D-05
 ErrMax= 7.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.136D-01 0.143D-01 0.198D+00 0.144D+00-0.518D+00
 Coeff-Com: -0.998D+00 0.563D+00 0.161D+01
 Coeff:      0.154D-03-0.136D-01 0.143D-01 0.198D+00 0.144D+00-0.518D+00
 Coeff:     -0.998D+00 0.563D+00 0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.34D-03 DE=-1.03D-05 OVMax= 3.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.61D-06    CP:  1.01D+00  1.08D+00  4.84D-01  1.05D+00  1.07D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2905.10398725071     Delta-E=       -0.000006886604 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10398725071     IErMin=10 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-03-0.130D-01 0.299D-02 0.976D-01 0.123D+00 0.196D-01
 Coeff-Com: -0.327D+00-0.368D+00 0.390D+00 0.107D+01
 Coeff:      0.694D-03-0.130D-01 0.299D-02 0.976D-01 0.123D+00 0.196D-01
 Coeff:     -0.327D+00-0.368D+00 0.390D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.34D-06 MaxDP=6.80D-04 DE=-6.89D-06 OVMax= 1.49D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.01D+00  1.08D+00  4.88D-01  1.05D+00  1.04D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.26D+00  1.48D+00
 E= -2905.10398803084     Delta-E=       -0.000000780125 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10398803084     IErMin=11 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 2.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-04-0.231D-03-0.121D-02-0.107D-01 0.195D-03 0.632D-01
 Coeff-Com:  0.851D-01-0.125D+00-0.153D+00 0.155D+00 0.986D+00
 Coeff:      0.851D-04-0.231D-03-0.121D-02-0.107D-01 0.195D-03 0.632D-01
 Coeff:      0.851D-01-0.125D+00-0.153D+00 0.155D+00 0.986D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.43D-04 DE=-7.80D-07 OVMax= 3.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.66D-07    CP:  1.01D+00  1.08D+00  4.88D-01  1.05D+00  1.05D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.36D+00  1.58D+00
                    CP:  1.16D+00
 E= -2905.10398809426     Delta-E=       -0.000000063426 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10398809426     IErMin=11 ErrMin= 1.02D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 3.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-04 0.208D-02-0.966D-03-0.208D-01-0.199D-01 0.196D-01
 Coeff-Com:  0.920D-01 0.769D-02-0.125D+00-0.111D+00 0.418D+00 0.739D+00
 Coeff:     -0.828D-04 0.208D-02-0.966D-03-0.208D-01-0.199D-01 0.196D-01
 Coeff:      0.920D-01 0.769D-02-0.125D+00-0.111D+00 0.418D+00 0.739D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=5.81D-05 DE=-6.34D-08 OVMax= 1.12D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.70D-07    CP:  1.01D+00  1.08D+00  4.88D-01  1.05D+00  1.06D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.38D+00  1.60D+00
                    CP:  1.22D+00  1.20D+00
 E= -2905.10398812109     Delta-E=       -0.000000026826 Rises=F Damp=F
 DIIS: error= 9.68D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10398812109     IErMin=13 ErrMin= 9.68D-06
 ErrMax= 9.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-04 0.452D-03 0.481D-03 0.242D-02-0.283D-02-0.318D-01
 Coeff-Com: -0.290D-01 0.647D-01 0.636D-01-0.989D-01-0.455D+00 0.140D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.579D-04 0.452D-03 0.481D-03 0.242D-02-0.283D-02-0.318D-01
 Coeff:     -0.290D-01 0.647D-01 0.636D-01-0.989D-01-0.455D+00 0.140D+00
 Coeff:      0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.35D-07 MaxDP=8.88D-05 DE=-2.68D-08 OVMax= 1.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  1.01D+00  1.08D+00  4.89D-01  1.05D+00  1.06D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.40D+00  1.62D+00
                    CP:  1.31D+00  1.42D+00  2.11D+00
 E= -2905.10398816035     Delta-E=       -0.000000039256 Rises=F Damp=F
 DIIS: error= 8.04D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10398816035     IErMin=14 ErrMin= 8.04D-06
 ErrMax= 8.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-04-0.253D-02 0.140D-02 0.279D-01 0.237D-01-0.338D-01
 Coeff-Com: -0.131D+00 0.128D-01 0.187D+00 0.110D+00-0.738D+00-0.957D+00
 Coeff-Com:  0.509D+00 0.199D+01
 Coeff:      0.832D-04-0.253D-02 0.140D-02 0.279D-01 0.237D-01-0.338D-01
 Coeff:     -0.131D+00 0.128D-01 0.187D+00 0.110D+00-0.738D+00-0.957D+00
 Coeff:      0.509D+00 0.199D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=2.04D-04 DE=-3.93D-08 OVMax= 3.28D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.30D-07    CP:  1.01D+00  1.08D+00  4.88D-01  1.06D+00  1.06D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  2.45D+00  1.64D+00
                    CP:  1.43D+00  1.95D+00  3.00D+00  2.56D+00
 E= -2905.10398821844     Delta-E=       -0.000000058093 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10398821844     IErMin=15 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 1.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-04-0.109D-02 0.206D-03 0.787D-02 0.890D-02 0.940D-02
 Coeff-Com: -0.260D-01-0.349D-01 0.232D-01 0.954D-01 0.589D-02-0.442D+00
 Coeff-Com: -0.660D+00 0.761D+00 0.125D+01
 Coeff:      0.602D-04-0.109D-02 0.206D-03 0.787D-02 0.890D-02 0.940D-02
 Coeff:     -0.260D-01-0.349D-01 0.232D-01 0.954D-01 0.589D-02-0.442D+00
 Coeff:     -0.660D+00 0.761D+00 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.77D-07 MaxDP=1.49D-04 DE=-5.81D-08 OVMax= 2.45D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  1.01D+00  1.08D+00  4.87D-01  1.06D+00  1.07D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.50D+00  1.66D+00
                    CP:  1.50D+00  2.30D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.10398823594     Delta-E=       -0.000000017502 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10398823594     IErMin=16 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 3.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-05 0.242D-03-0.192D-03-0.328D-02-0.242D-02 0.684D-02
 Coeff-Com:  0.170D-01-0.805D-02-0.254D-01-0.146D-02 0.119D+00 0.790D-01
 Coeff-Com: -0.204D+00-0.198D+00 0.226D+00 0.995D+00
 Coeff:     -0.430D-05 0.242D-03-0.192D-03-0.328D-02-0.242D-02 0.684D-02
 Coeff:      0.170D-01-0.805D-02-0.254D-01-0.146D-02 0.119D+00 0.790D-01
 Coeff:     -0.204D+00-0.198D+00 0.226D+00 0.995D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.23D-05 DE=-1.75D-08 OVMax= 5.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.67D-08    CP:  1.01D+00  1.08D+00  4.87D-01  1.06D+00  1.07D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.50D+00  1.67D+00
                    CP:  1.51D+00  2.31D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.23D+00
 E= -2905.10398823668     Delta-E=       -0.000000000740 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10398823668     IErMin=17 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-05 0.229D-03-0.121D-03-0.225D-02-0.231D-02 0.276D-02
 Coeff-Com:  0.886D-02 0.123D-02-0.134D-01-0.113D-01 0.472D-01 0.839D-01
 Coeff-Com: -0.224D-02-0.160D+00-0.658D-01 0.321D+00 0.792D+00
 Coeff:     -0.887D-05 0.229D-03-0.121D-03-0.225D-02-0.231D-02 0.276D-02
 Coeff:      0.886D-02 0.123D-02-0.134D-01-0.113D-01 0.472D-01 0.839D-01
 Coeff:     -0.224D-02-0.160D+00-0.658D-01 0.321D+00 0.792D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.19D-08 MaxDP=1.00D-05 DE=-7.40D-10 OVMax= 6.37D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  1.01D+00  1.08D+00  4.87D-01  1.06D+00  1.07D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.50D+00  1.67D+00
                    CP:  1.51D+00  2.32D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.26D+00  1.19D+00
 E= -2905.10398823681     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10398823681     IErMin=18 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 7.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-06-0.139D-04 0.975D-05 0.327D-03-0.510D-05-0.313D-03
 Coeff-Com: -0.261D-02 0.200D-02 0.277D-02-0.143D-02-0.159D-01-0.162D-02
 Coeff-Com:  0.419D-01 0.159D-01-0.614D-01-0.179D+00 0.112D+00 0.109D+01
 Coeff:     -0.336D-06-0.139D-04 0.975D-05 0.327D-03-0.510D-05-0.313D-03
 Coeff:     -0.261D-02 0.200D-02 0.277D-02-0.143D-02-0.159D-01-0.162D-02
 Coeff:      0.419D-01 0.159D-01-0.614D-01-0.179D+00 0.112D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.45D-08 MaxDP=1.14D-05 DE=-1.33D-10 OVMax= 2.77D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.01D+00  1.08D+00  4.87D-01  1.06D+00  1.07D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.50D+00  1.67D+00
                    CP:  1.51D+00  2.32D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.26D+00  1.32D+00  1.72D+00
 E= -2905.10398823682     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10398823682     IErMin=19 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.389D-04 0.233D-04 0.417D-03 0.398D-03-0.582D-03
 Coeff-Com: -0.172D-02-0.183D-04 0.270D-02 0.172D-02-0.107D-01-0.170D-01
 Coeff-Com:  0.544D-02 0.332D-01 0.662D-02-0.814D-01-0.175D+00 0.157D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.130D-05-0.389D-04 0.233D-04 0.417D-03 0.398D-03-0.582D-03
 Coeff:     -0.172D-02-0.183D-04 0.270D-02 0.172D-02-0.107D-01-0.170D-01
 Coeff:      0.544D-02 0.332D-01 0.662D-02-0.814D-01-0.175D+00 0.157D+00
 Coeff:      0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.57D-06 DE=-3.64D-12 OVMax= 1.27D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.01D+00  1.08D+00  4.87D-01  1.06D+00  1.07D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.50D+00  1.67D+00
                    CP:  1.51D+00  2.32D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.26D+00  1.43D+00  1.94D+00  1.12D+00
 E= -2905.10398823685     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 9.06D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10398823685     IErMin=20 ErrMin= 9.06D-08
 ErrMax= 9.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 5.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-07 0.687D-05-0.172D-05-0.107D-03-0.194D-04 0.287D-05
 Coeff-Com:  0.804D-03-0.437D-03-0.743D-03 0.307D-04 0.402D-02 0.120D-02
 Coeff-Com: -0.911D-02-0.627D-02 0.136D-01 0.532D-01-0.174D-01-0.290D+00
 Coeff-Com: -0.954D-01 0.135D+01
 Coeff:     -0.909D-07 0.687D-05-0.172D-05-0.107D-03-0.194D-04 0.287D-05
 Coeff:      0.804D-03-0.437D-03-0.743D-03 0.307D-04 0.402D-02 0.120D-02
 Coeff:     -0.911D-02-0.627D-02 0.136D-01 0.532D-01-0.174D-01-0.290D+00
 Coeff:     -0.954D-01 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=2.02D-06 DE=-3.64D-11 OVMax= 1.57D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10398823675     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 7.55D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10398823685     IErMin=20 ErrMin= 7.55D-08
 ErrMax= 7.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.131D-04-0.197D-03-0.166D-03 0.291D-03 0.878D-03
 Coeff-Com: -0.697D-04-0.142D-02-0.824D-03 0.617D-02 0.103D-01-0.212D-02
 Coeff-Com: -0.203D-01-0.608D-02 0.467D-01 0.125D+00-0.988D-01-0.800D+00
 Coeff-Com:  0.202D-02 0.174D+01
 Coeff:      0.143D-04-0.131D-04-0.197D-03-0.166D-03 0.291D-03 0.878D-03
 Coeff:     -0.697D-04-0.142D-02-0.824D-03 0.617D-02 0.103D-01-0.212D-02
 Coeff:     -0.203D-01-0.608D-02 0.467D-01 0.125D+00-0.988D-01-0.800D+00
 Coeff:      0.202D-02 0.174D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.13D-06 DE= 1.06D-10 OVMax= 2.54D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00
 E= -2905.10398823683     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10398823685     IErMin=20 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-05 0.191D-04-0.301D-04 0.878D-05-0.297D-03 0.337D-03
 Coeff-Com:  0.168D-03-0.283D-03-0.144D-02 0.207D-02 0.644D-02-0.609D-03
 Coeff-Com: -0.125D-01-0.294D-01 0.475D-01 0.194D+00-0.134D+00-0.101D+01
 Coeff-Com:  0.442D+00 0.149D+01
 Coeff:     -0.146D-05 0.191D-04-0.301D-04 0.878D-05-0.297D-03 0.337D-03
 Coeff:      0.168D-03-0.283D-03-0.144D-02 0.207D-02 0.644D-02-0.609D-03
 Coeff:     -0.125D-01-0.294D-01 0.475D-01 0.194D+00-0.134D+00-0.101D+01
 Coeff:      0.442D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.31D-06 DE=-8.37D-11 OVMax= 2.65D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.30D-09    CP:  1.00D+00  1.66D+00
 E= -2905.10398823686     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10398823686     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.359D-05 0.150D-06-0.563D-05-0.178D-04 0.871D-04
 Coeff-Com:  0.830D-04-0.993D-03-0.245D-02-0.572D-03 0.542D-02 0.270D-02
 Coeff-Com: -0.120D-01-0.490D-01 0.307D-01 0.327D+00 0.797D-02-0.769D+00
 Coeff-Com:  0.134D-01 0.145D+01
 Coeff:      0.165D-05-0.359D-05 0.150D-06-0.563D-05-0.178D-04 0.871D-04
 Coeff:      0.830D-04-0.993D-03-0.245D-02-0.572D-03 0.542D-02 0.270D-02
 Coeff:     -0.120D-01-0.490D-01 0.307D-01 0.327D+00 0.797D-02-0.769D+00
 Coeff:      0.134D-01 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.27D-09 MaxDP=6.96D-07 DE=-3.09D-11 OVMax= 1.63D-06

 Error on total polarization charges =  0.01649
 SCF Done:  E(UBHandHLYP) =  -2905.10398824     A.U. after   23 cycles
            NFock= 23  Conv=0.93D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900700438176D+03 PE=-1.120742007595D+04 EE= 3.235074805953D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 21:59:07 2021, MaxMem=  4294967296 cpu:     10909.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11713720D+03


 **** Warning!!: The largest beta MO coefficient is  0.11570595D+03

 Leave Link  801 at Tue Aug  3 21:59:08 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 21:59:09 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 21:59:09 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 22:13:54 2021, MaxMem=  4294967296 cpu:     14098.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.48D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 4.76D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.46D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-03 5.10D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-05 5.50D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.85D-07 5.03D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.50D-09 3.35D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-11 3.02D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.31D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.13D-15 6.70D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-16 1.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.73D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 23:41:02 2021, MaxMem=  4294967296 cpu:     83274.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Aug  3 23:41:25 2021, MaxMem=  4294967296 cpu:       345.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 23:41:25 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 23:51:40 2021, MaxMem=  4294967296 cpu:      9691.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.43691431D-01-4.43678457D+00 8.47714213D-01
 Polarizability= 2.40319287D+02-5.41793685D+00 2.10443214D+02
                 7.66868786D+00-2.09828136D+00 1.99571382D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004406    0.000010868    0.000024929
      2        6          -0.000061760    0.000058396    0.000014754
      3        6          -0.000046234   -0.000222928    0.000083985
      4        1           0.000045374    0.000040503    0.000154001
      5        1          -0.000027814    0.000008283    0.000042825
      6        1           0.000025044    0.000021598   -0.000010261
      7        6          -0.000015282   -0.000017094   -0.000012972
      8        1           0.000012023    0.000045764    0.000013696
      9        1          -0.000002265    0.000013194    0.000014382
     10        1           0.000011947    0.000014051    0.000008049
     11        6           0.000091501    0.000202755   -0.000050276
     12        8          -0.000158576    0.000229272    0.000100705
     13        7          -0.000153532    0.000115613   -0.000176795
     14        1           0.000149713   -0.000081086    0.000053623
     15        1          -0.000057046   -0.000098615   -0.000032111
     16       29          -0.000837071   -0.000551352   -0.000284679
     17        1          -0.000009529    0.000082622   -0.000028233
     18        1          -0.000015151   -0.000003336    0.000010062
     19        1           0.000000310   -0.000014382    0.000047205
     20        6          -0.000015574    0.000001276   -0.000027573
     21        6          -0.000023142    0.000074727   -0.000061515
     22        1          -0.000040311    0.000021605    0.000055610
     23        6          -0.000169830    0.000068090    0.000192464
     24        1           0.000700586    0.000091178   -0.000072318
     25        8          -0.000001847    0.000028018   -0.000054456
     26        6           0.000014629    0.000090024   -0.000048361
     27        1          -0.000001099   -0.000005749    0.000014484
     28        7           0.000500611    0.000293147    0.000111113
     29        6          -0.000239977   -0.000150567   -0.000127003
     30        8           0.000182030   -0.000301055   -0.000079963
     31        1           0.000016021    0.000012759   -0.000027070
     32        1          -0.000002665   -0.000009344   -0.000018137
     33       17           0.000223750    0.000212306    0.000340375
     34        1           0.000010053   -0.000007800    0.000012043
     35        1           0.000058962   -0.000062333   -0.000003801
     36        8          -0.000068949   -0.000060427    0.000029274
     37        1           0.000008877   -0.000065556   -0.000006428
     38        1          -0.000042763   -0.000093673    0.000009442
     39        1          -0.000081189   -0.000284613   -0.000140732
     40        1           0.000015766    0.000293864   -0.000070335
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000837071 RMS     0.000160133
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 23:51:41 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001194180 RMS     0.000233877
 Search for a local minimum.
 Step number  14 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23388D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.49448.
 Iteration  1 RMS(Cart)=  0.04367419 RMS(Int)=  0.00045953
 Iteration  2 RMS(Cart)=  0.00097985 RMS(Int)=  0.00004943
 Iteration  3 RMS(Cart)=  0.00000032 RMS(Int)=  0.00004943
 ITry= 1 IFail=0 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.66D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91454  -0.00003   0.00073   0.00000   0.00073   2.91528
    R2        2.86371   0.00006  -0.00004   0.00000  -0.00004   2.86367
    R3        2.78694   0.00034   0.00048   0.00000   0.00048   2.78742
    R4        2.05398  -0.00007  -0.00034   0.00000  -0.00034   2.05364
    R5        2.88228   0.00024   0.00034   0.00000   0.00034   2.88262
    R6        2.88218   0.00002  -0.00025   0.00000  -0.00025   2.88192
    R7        2.05635  -0.00001  -0.00008   0.00000  -0.00008   2.05626
    R8        2.05379  -0.00001   0.00012   0.00000   0.00012   2.05391
    R9        2.05012   0.00000  -0.00010   0.00000  -0.00010   2.05002
   R10        2.05260  -0.00001   0.00003   0.00000   0.00003   2.05263
   R11        2.05247   0.00004  -0.00002   0.00000  -0.00002   2.05245
   R12        2.04658   0.00001   0.00007   0.00000   0.00007   2.04665
   R13        2.05121  -0.00002   0.00000   0.00000   0.00000   2.05120
   R14        2.28046  -0.00010  -0.00016   0.00000  -0.00016   2.28031
   R15        2.47157   0.00005   0.00016   0.00000   0.00016   2.47173
   R16        1.90744   0.00009   0.00002   0.00000   0.00002   1.90746
   R17        1.90593   0.00000  -0.00004   0.00000  -0.00004   1.90589
   R18        3.87087  -0.00004  -0.00265   0.00000  -0.00265   3.86822
   R19        3.92037   0.00005   0.00244   0.00000   0.00252   3.92289
   R20        3.83705  -0.00001  -0.00185   0.00000  -0.00181   3.83524
   R21        4.29661   0.00001   0.00283   0.00000   0.00283   4.29945
   R22        2.05671  -0.00006  -0.00016   0.00000  -0.00016   2.05655
   R23        2.05150   0.00001   0.00001   0.00000   0.00001   2.05151
   R24        2.04871  -0.00001  -0.00013   0.00000  -0.00013   2.04858
   R25        2.87968  -0.00001   0.00025   0.00000   0.00025   2.87993
   R26        2.05021  -0.00001   0.00003   0.00000   0.00003   2.05024
   R27        2.88217  -0.00009  -0.00002   0.00000  -0.00002   2.88215
   R28        2.92306   0.00012   0.00013   0.00000   0.00013   2.92319
   R29        2.05455   0.00002   0.00001   0.00000   0.00001   2.05455
   R30        2.05242  -0.00062  -0.00031   0.00000  -0.00031   2.05211
   R31        2.04942   0.00002   0.00003   0.00000   0.00003   2.04945
   R32        2.44966  -0.00002   0.00041   0.00000   0.00041   2.45007
   R33        1.81694   0.00000   0.00005   0.00000   0.00005   1.81699
   R34        2.78874   0.00019   0.00080   0.00000   0.00078   2.78952
   R35        2.84703  -0.00030   0.00003   0.00000  -0.00006   2.84696
   R36        2.04867   0.00005   0.00003   0.00000   0.00003   2.04870
   R37        1.90511   0.00029   0.00037   0.00000   0.00037   1.90548
   R38        1.90779  -0.00019  -0.00019   0.00000  -0.00019   1.90760
   R39        2.29924  -0.00014  -0.00032   0.00000  -0.00038   2.29886
   R40        1.81491  -0.00001  -0.00004   0.00000  -0.00004   1.81488
    A1        2.03350  -0.00036  -0.00407   0.00000  -0.00407   2.02943
    A2        1.96206   0.00010  -0.00137   0.00000  -0.00137   1.96069
    A3        1.89449   0.00016   0.00100   0.00000   0.00099   1.89548
    A4        1.87794   0.00039   0.00241   0.00000   0.00241   1.88035
    A5        1.82310  -0.00010   0.00149   0.00000   0.00150   1.82460
    A6        1.86055  -0.00020   0.00113   0.00000   0.00113   1.86168
    A7        1.97255  -0.00006  -0.00149   0.00000  -0.00149   1.97106
    A8        1.97263  -0.00002   0.00026   0.00000   0.00026   1.97289
    A9        1.81301   0.00003   0.00029   0.00000   0.00029   1.81331
   A10        1.94729   0.00001   0.00013   0.00000   0.00013   1.94743
   A11        1.88404   0.00008   0.00062   0.00000   0.00062   1.88466
   A12        1.86360  -0.00002   0.00035   0.00000   0.00035   1.86395
   A13        1.96853   0.00006   0.00010   0.00000   0.00010   1.96863
   A14        1.91426   0.00003   0.00068   0.00000   0.00068   1.91494
   A15        1.94392  -0.00008  -0.00079   0.00000  -0.00079   1.94313
   A16        1.86589   0.00004   0.00104   0.00000   0.00104   1.86693
   A17        1.88849  -0.00005  -0.00092   0.00000  -0.00092   1.88758
   A18        1.87902   0.00000  -0.00006   0.00000  -0.00006   1.87896
   A19        1.94176  -0.00002  -0.00030   0.00000  -0.00030   1.94146
   A20        1.95317   0.00001  -0.00010   0.00000  -0.00010   1.95307
   A21        1.90727   0.00001   0.00017   0.00000   0.00017   1.90744
   A22        1.89152  -0.00001   0.00004   0.00000   0.00004   1.89156
   A23        1.88152   0.00001   0.00020   0.00000   0.00020   1.88172
   A24        1.88642   0.00000   0.00000   0.00000   0.00000   1.88643
   A25        2.14468   0.00027   0.00205   0.00000   0.00205   2.14673
   A26        1.99441  -0.00016  -0.00188   0.00000  -0.00188   1.99253
   A27        2.14302  -0.00011  -0.00010   0.00000  -0.00010   2.14292
   A28        1.91265   0.00047   0.00053   0.00000   0.00053   1.91318
   A29        1.89631  -0.00019   0.00036   0.00000   0.00039   1.89670
   A30        1.96960  -0.00035   0.00242   0.00000   0.00244   1.97204
   A31        1.85066  -0.00008  -0.00061   0.00000  -0.00062   1.85003
   A32        1.95533  -0.00031  -0.00588   0.00000  -0.00589   1.94944
   A33        1.87414   0.00048   0.00319   0.00000   0.00319   1.87733
   A34        1.68807   0.00007  -0.00144   0.00000  -0.00132   1.68676
   A35        1.60016   0.00034   0.00572   0.00000   0.00591   1.60607
   A36        1.38426  -0.00030   0.00064   0.00000   0.00054   1.38480
   A37        2.82747  -0.00041  -0.02117   0.00000  -0.02113   2.80633
   A38        1.63062   0.00007   0.00158   0.00000   0.00102   1.63165
   A39        1.89013  -0.00002   0.00019   0.00000   0.00019   1.89032
   A40        1.94612  -0.00004  -0.00014   0.00000  -0.00014   1.94598
   A41        1.88437   0.00000  -0.00004   0.00000  -0.00004   1.88433
   A42        1.95443   0.00004  -0.00021   0.00000  -0.00021   1.95422
   A43        1.88282   0.00000   0.00016   0.00000   0.00016   1.88298
   A44        1.90366   0.00002   0.00006   0.00000   0.00006   1.90372
   A45        1.86938   0.00010  -0.00044   0.00000  -0.00044   1.86895
   A46        1.89179   0.00006   0.00029   0.00000   0.00029   1.89208
   A47        1.81033  -0.00002   0.00015   0.00000   0.00015   1.81047
   A48        1.94629  -0.00034  -0.00067   0.00000  -0.00067   1.94562
   A49        1.96316  -0.00035  -0.00047   0.00000  -0.00047   1.96268
   A50        1.97338   0.00058   0.00115   0.00000   0.00115   1.97452
   A51        1.94723  -0.00013  -0.00037   0.00000  -0.00037   1.94686
   A52        1.96644   0.00046   0.00110   0.00000   0.00110   1.96754
   A53        1.91060  -0.00008  -0.00025   0.00000  -0.00025   1.91035
   A54        1.88864  -0.00012  -0.00057   0.00000  -0.00057   1.88807
   A55        1.87556   0.00005   0.00001   0.00000   0.00001   1.87557
   A56        1.87168  -0.00020   0.00005   0.00000   0.00005   1.87173
   A57        1.93250   0.00000   0.00002   0.00000   0.00002   1.93252
   A58        1.94457   0.00119   0.00305   0.00000   0.00306   1.94763
   A59        1.97550  -0.00054   0.00120   0.00000   0.00122   1.97673
   A60        1.88510  -0.00031  -0.00112   0.00000  -0.00112   1.88397
   A61        1.85918  -0.00033   0.00118   0.00000   0.00118   1.86036
   A62        1.92541  -0.00040  -0.00295   0.00000  -0.00295   1.92246
   A63        1.87298   0.00036  -0.00167   0.00000  -0.00168   1.87130
   A64        1.96646   0.00033   0.00181   0.00000   0.00199   1.96845
   A65        1.97349  -0.00014  -0.00842   0.00000  -0.00850   1.96499
   A66        1.84237  -0.00015   0.00892   0.00000   0.00888   1.85125
   A67        1.91403   0.00014   0.00134   0.00000   0.00130   1.91533
   A68        1.91395  -0.00028  -0.00254   0.00000  -0.00257   1.91138
   A69        1.84780   0.00006  -0.00101   0.00000  -0.00100   1.84681
   A70        2.01286  -0.00002  -0.00051   0.00000  -0.00050   2.01235
   A71        2.13812  -0.00007  -0.00044   0.00000  -0.00043   2.13768
   A72        2.13221   0.00009   0.00095   0.00000   0.00094   2.13315
   A73        2.03201   0.00025   0.00152   0.00000   0.00168   2.03369
   A74        1.91793  -0.00002   0.00019   0.00000   0.00019   1.91812
   A75        3.07233  -0.00023  -0.00081   0.00000  -0.00078   3.07156
   A76        3.22359   0.00060   0.01639   0.00000   0.01640   3.23999
    D1       -0.89701  -0.00005   0.00966   0.00000   0.00966  -0.88735
    D2        1.33566  -0.00012   0.00878   0.00000   0.00878   1.34445
    D3       -2.93440  -0.00013   0.00948   0.00000   0.00949  -2.92491
    D4        1.28182   0.00028   0.00839   0.00000   0.00839   1.29021
    D5       -2.76869   0.00021   0.00750   0.00000   0.00750  -2.76118
    D6       -0.75556   0.00020   0.00821   0.00000   0.00821  -0.74735
    D7       -2.94761   0.00019   0.00960   0.00000   0.00960  -2.93800
    D8       -0.71493   0.00012   0.00872   0.00000   0.00872  -0.70621
    D9        1.29819   0.00011   0.00942   0.00000   0.00943   1.30762
   D10        2.43429   0.00022  -0.02056   0.00000  -0.02056   2.41374
   D11       -0.75609   0.00020  -0.01889   0.00000  -0.01889  -0.77498
   D12        0.21335   0.00003  -0.01763   0.00000  -0.01763   0.19572
   D13       -2.97703   0.00001  -0.01596   0.00000  -0.01596  -2.99299
   D14       -1.75950   0.00013  -0.02060   0.00000  -0.02059  -1.78009
   D15        1.33331   0.00011  -0.01893   0.00000  -0.01893   1.31438
   D16       -0.66856   0.00017   0.02368   0.00000   0.02368  -0.64488
   D17        1.34621   0.00023   0.02345   0.00000   0.02345   1.36965
   D18       -2.86057   0.00048   0.02921   0.00000   0.02921  -2.83135
   D19        1.59336   0.00008   0.01922   0.00000   0.01922   1.61258
   D20       -2.67505   0.00013   0.01898   0.00000   0.01898  -2.65607
   D21       -0.59864   0.00039   0.02474   0.00000   0.02475  -0.57389
   D22       -2.74233   0.00005   0.02253   0.00000   0.02253  -2.71980
   D23       -0.72756   0.00011   0.02230   0.00000   0.02229  -0.70527
   D24        1.34885   0.00036   0.02806   0.00000   0.02806   1.37691
   D25       -0.95047   0.00004   0.01097   0.00000   0.01097  -0.93950
   D26       -3.02794  -0.00007   0.00913   0.00000   0.00913  -3.01881
   D27        1.17696  -0.00004   0.00926   0.00000   0.00926   1.18622
   D28        3.08689   0.00012   0.01176   0.00000   0.01176   3.09864
   D29        1.00942   0.00001   0.00992   0.00000   0.00992   1.01934
   D30       -1.06887   0.00004   0.01005   0.00000   0.01005  -1.05882
   D31        1.04449   0.00008   0.01088   0.00000   0.01088   1.05537
   D32       -1.03298  -0.00002   0.00905   0.00000   0.00905  -1.02393
   D33       -3.11127   0.00000   0.00918   0.00000   0.00918  -3.10209
   D34        0.89722   0.00002   0.00388   0.00000   0.00388   0.90110
   D35       -1.22163   0.00004   0.00411   0.00000   0.00411  -1.21752
   D36        2.97278   0.00003   0.00406   0.00000   0.00406   2.97684
   D37       -3.14017  -0.00008   0.00216   0.00000   0.00216  -3.13801
   D38        1.02416  -0.00006   0.00240   0.00000   0.00240   1.02655
   D39       -1.06461  -0.00007   0.00234   0.00000   0.00234  -1.06227
   D40       -1.08543   0.00001   0.00319   0.00000   0.00319  -1.08224
   D41        3.07890   0.00003   0.00342   0.00000   0.00342   3.08232
   D42        0.99013   0.00002   0.00337   0.00000   0.00337   0.99349
   D43       -3.08150  -0.00005  -0.00290   0.00000  -0.00290  -3.08441
   D44        0.01135  -0.00005  -0.00118   0.00000  -0.00117   0.01018
   D45        2.13178   0.00050   0.01870   0.00000   0.01862   2.15040
   D46       -1.28814   0.00025  -0.00286   0.00000  -0.00280  -1.29094
   D47       -0.03700   0.00039   0.02074   0.00000   0.02065  -0.01634
   D48        2.82628   0.00014  -0.00083   0.00000  -0.00077   2.82551
   D49       -2.06217   0.00037   0.02277   0.00000   0.02271  -2.03946
   D50        0.80110   0.00012   0.00121   0.00000   0.00129   0.80239
   D51        2.21397   0.00000   0.00312   0.00000   0.00315   2.21712
   D52        0.08190   0.00006   0.00963   0.00000   0.00967   0.09157
   D53       -1.95511  -0.00005   0.00872   0.00000   0.00866  -1.94645
   D54        2.97859   0.00082   0.03429   0.00000   0.03426   3.01285
   D55        0.79598   0.00048   0.03778   0.00000   0.03775   0.83373
   D56       -1.21619   0.00056   0.03801   0.00000   0.03797  -1.17822
   D57       -0.24500   0.00021   0.01790   0.00000   0.01786  -0.22714
   D58       -2.42761  -0.00012   0.02139   0.00000   0.02135  -2.40626
   D59        1.84340  -0.00004   0.02162   0.00000   0.02158   1.86498
   D60        0.93168   0.00004   0.05217   0.00000   0.05227   0.98395
   D61       -1.25093  -0.00029   0.05567   0.00000   0.05575  -1.19517
   D62        3.02009  -0.00021   0.05589   0.00000   0.05598   3.07607
   D63        0.11176  -0.00037  -0.01205   0.00000  -0.01201   0.09975
   D64       -2.73998  -0.00002   0.01187   0.00000   0.01178  -2.72820
   D65       -1.08361   0.00003  -0.00057   0.00000  -0.00057  -1.08418
   D66        3.13248   0.00009  -0.00028   0.00000  -0.00028   3.13221
   D67        0.89436  -0.00012  -0.00089   0.00000  -0.00089   0.89346
   D68        3.07853   0.00006  -0.00057   0.00000  -0.00057   3.07796
   D69        1.01144   0.00012  -0.00028   0.00000  -0.00028   1.01116
   D70       -1.22669  -0.00009  -0.00089   0.00000  -0.00089  -1.22758
   D71        0.99585   0.00002  -0.00067   0.00000  -0.00067   0.99518
   D72       -1.07124   0.00008  -0.00038   0.00000  -0.00038  -1.07162
   D73        2.97381  -0.00013  -0.00100   0.00000  -0.00100   2.97282
   D74       -3.13100   0.00013   0.00045   0.00000   0.00045  -3.13055
   D75        1.02364   0.00005   0.00066   0.00000   0.00066   1.02430
   D76       -1.05731   0.00007   0.00006   0.00000   0.00006  -1.05724
   D77       -1.07737   0.00009  -0.00030   0.00000  -0.00030  -1.07767
   D78        3.07727   0.00001  -0.00008   0.00000  -0.00008   3.07719
   D79        0.99632   0.00003  -0.00068   0.00000  -0.00068   0.99564
   D80        1.15528  -0.00020  -0.00055   0.00000  -0.00055   1.15473
   D81       -0.97327  -0.00028  -0.00034   0.00000  -0.00034  -0.97361
   D82       -3.05421  -0.00026  -0.00094   0.00000  -0.00094  -3.05515
   D83       -0.93118   0.00008   0.01282   0.00000   0.01282  -0.91836
   D84       -3.02598   0.00004   0.00821   0.00000   0.00821  -3.01777
   D85        1.18611   0.00013   0.01030   0.00000   0.01031   1.19642
   D86       -2.94512   0.00014   0.01347   0.00000   0.01347  -2.93165
   D87        1.24327   0.00010   0.00886   0.00000   0.00886   1.25212
   D88       -0.82783   0.00019   0.01095   0.00000   0.01096  -0.81687
   D89        1.11424   0.00042   0.01382   0.00000   0.01382   1.12806
   D90       -0.98056   0.00038   0.00921   0.00000   0.00921  -0.97135
   D91       -3.05165   0.00047   0.01131   0.00000   0.01131  -3.04035
   D92        3.12784  -0.00002   0.00033   0.00000   0.00034   3.12818
   D93       -0.01399  -0.00004  -0.00083   0.00000  -0.00084  -0.01483
   D94       -1.84796   0.00007  -0.02429   0.00000  -0.02427  -1.87223
   D95        0.36671   0.00024  -0.03300   0.00000  -0.03298   0.33372
   D96        2.38875   0.00023  -0.03490   0.00000  -0.03491   2.35384
   D97        0.31423  -0.00009  -0.02008   0.00000  -0.02004   0.29419
   D98        2.52890   0.00008  -0.02879   0.00000  -0.02875   2.50015
   D99       -1.73224   0.00007  -0.03068   0.00000  -0.03068  -1.76292
   D100       2.34159  -0.00006  -0.02290   0.00000  -0.02288   2.31871
   D101      -1.72692   0.00012  -0.03161   0.00000  -0.03159  -1.75852
   D102       0.29512   0.00011  -0.03351   0.00000  -0.03352   0.26160
   D103      -1.24872   0.00071   0.01572   0.00000   0.01571  -1.23300
   D104       1.89311   0.00073   0.01688   0.00000   0.01689   1.91000
   D105       2.89156  -0.00021   0.01027   0.00000   0.01026   2.90183
   D106      -0.24979  -0.00019   0.01143   0.00000   0.01144  -0.23835
   D107       0.82937   0.00024   0.01393   0.00000   0.01393   0.84331
   D108      -2.31198   0.00026   0.01510   0.00000   0.01511  -2.29687
   D109      -3.08967   0.00049   0.00477   0.00000   0.00475  -3.08491
   D110       0.05167   0.00047   0.00352   0.00000   0.00349   0.05516
         Item               Value     Threshold  Converged?
 Maximum Force            0.001194     0.000450     NO 
 RMS     Force            0.000234     0.000300     YES
 Maximum Displacement     0.180444     0.001800     NO 
 RMS     Displacement     0.043751     0.001200     NO 
 Predicted change in Energy=-4.739219D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 23:51:47 2021, MaxMem=  4294967296 cpu:        94.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.678994   -0.084118   -0.382807
      2          6           0       -3.827044   -1.052016   -0.736458
      3          6           0       -3.672244   -2.421732   -0.083147
      4          1           0       -2.709461   -2.881134   -0.291262
      5          1           0       -4.433155   -3.095914   -0.461738
      6          1           0       -3.792387   -2.361282    0.994699
      7          6           0       -5.208249   -0.459749   -0.477099
      8          1           0       -5.313656    0.513491   -0.947550
      9          1           0       -5.408805   -0.350776    0.581618
     10          1           0       -5.964247   -1.115439   -0.897505
     11          6           0       -2.357903    0.066014    1.090546
     12          8           0       -1.229627    0.116044    1.515495
     13          7           0       -1.425654   -0.421021   -1.083791
     14          1           0       -1.331857   -1.424039   -1.147120
     15          1           0       -1.487011   -0.087055   -2.033464
     16         29           0        0.223726    0.440878   -0.231277
     17          1           0        3.434359   -2.407055   -0.842575
     18          1           0        5.186176   -2.101499    0.884203
     19          1           0        5.473257   -0.466169    0.304231
     20          6           0        5.113044   -1.448369    0.020126
     21          6           0        3.690150   -1.398555   -0.523426
     22          1           0        3.842111    0.553210   -1.468777
     23          6           0        3.585222   -0.470611   -1.729265
     24          1           0        2.593829   -0.468879   -2.172413
     25          8           0        3.743100    0.649824    1.762943
     26          6           0        2.648187   -1.086051    0.576348
     27          1           0        5.773026   -1.835739   -0.748942
     28          7           0        1.270301   -1.320727    0.101601
     29          6           0        2.700382    0.340774    1.057113
     30          8           0        1.823493    1.144060    0.800827
     31          1           0        3.715244    1.574761    2.024135
     32          1           0        4.279686   -0.795272   -2.496406
     33         17           0       -0.325817    2.491731   -1.048831
     34          1           0       -3.737486   -1.181319   -1.813159
     35          1           0       -2.957054    0.915900   -0.704759
     36          8           0       -3.409783    0.192750    1.857555
     37          1           0       -3.135973    0.334390    2.767125
     38          1           0        2.862383   -1.720103    1.429240
     39          1           0        1.286814   -1.920427   -0.708851
     40          1           0        0.752113   -1.824701    0.806227
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542698   0.000000
     3  C    2.557495   1.525418   0.000000
     4  H    2.798680   2.189262   1.086883   0.000000
     5  H    3.486291   2.149502   1.084822   1.745370   0.000000
     6  H    2.884899   2.170779   1.086204   1.759736   1.752563
     7  C    2.558734   1.525049   2.522675   3.484478   2.747794
     8  H    2.759985   2.169190   3.472314   4.328513   3.746879
     9  H    2.907420   2.175093   2.783238   3.801459   3.094555
    10  H    3.481583   2.144199   2.760952   3.752178   2.540948
    11  C    1.515390   2.597367   3.048594   3.273938   4.088282
    12  O    2.396723   3.630735   3.868119   3.799653   4.948608
    13  N    1.475041   2.507085   3.170379   2.885900   4.072722
    14  H    2.048009   2.555974   2.757687   2.180231   3.589284
    15  H    2.036050   2.844140   3.745624   3.512339   4.494810
    16  Cu   2.953704   4.346572   4.836844   4.432036   5.852226
    17  H    6.555952   7.387515   7.147080   6.186697   7.906791
    18  H    8.218031   9.217706   8.916833   8.020637   9.763808
    19  H    8.190066   9.376666   9.360261   8.552400  10.278097
    20  C    7.920820   8.980796   8.839648   7.958728   9.699305
    21  C    6.504883   7.528192   7.446179   6.573200   8.298971
    22  H    6.641561   7.869497   8.199743   7.490284   9.100014
    23  C    6.418935   7.501026   7.693335   6.892134   8.531894
    24  H    5.581522   6.605273   6.887840   6.122302   7.694558
    25  O    6.810741   8.151708   8.235886   7.636947   9.264497
    26  C    5.504789   6.607060   6.493599   5.716595   7.433881
    27  H    8.639379   9.632016   9.486823   8.558908  10.287695
    28  N    4.166627   5.172763   5.067060   4.292752   5.999838
    29  C    5.584943   6.911155   7.038608   6.439349   8.062574
    30  O    4.814748   6.254165   6.610553   6.159750   7.662709
    31  H    7.030756   8.450263   8.659536   8.154318   9.715512
    32  H    7.307275   8.299543   8.467726   7.619820   9.238313
    33  Cl   3.551905   4.991424   6.022727   5.926496   6.959647
    34  H    2.090494   1.088128   2.129747   2.502474   2.444579
    35  H    1.086741   2.151878   3.469536   3.827499   4.281656
    36  O    2.372747   2.907310   3.266607   3.815315   4.152315
    37  H    3.210303   3.830770   4.000980   4.458165   4.886228
    38  H    6.055313   7.062934   6.743956   5.945886   7.661170
    39  H    4.382461   5.187143   5.023452   4.131289   5.844731
    40  H    4.026900   4.893424   4.552182   3.781934   5.487324
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.790462   0.000000
     8  H    3.788260   1.086108   0.000000
     9  H    2.612581   1.083041   1.759081   0.000000
    10  H    3.138397   1.085451   1.754761   1.755286   0.000000
    11  C    2.821116   3.295210   3.618086   3.121013   4.284144
    12  O    3.602237   4.486803   4.785797   4.307618   5.454882
    13  N    3.699481   3.831136   4.001054   4.317872   4.595187
    14  H    3.394115   4.050333   4.432671   4.556526   4.649362
    15  H    4.433580   4.050776   4.022820   4.721088   4.732189
    16  Cu   5.048195   5.511616   5.583988   5.745687   6.415371
    17  H    7.456777   8.866806   9.223252   9.190112   9.487101
    18  H    8.983000  10.610964  10.974514  10.742914  11.334845
    19  H    9.482635  10.710046  10.903402  10.886208  11.518777
    20  C    9.004993  10.380447  10.653702  10.593832  11.120218
    21  C    7.695446   8.947905   9.214354   9.225505   9.665788
    22  H    8.535135   9.160706   9.170677   9.518443   9.963704
    23  C    8.088494   8.882183   8.987189   9.286930   9.607288
    24  H    7.375333   7.984146   8.061864   8.464088   8.676640
    25  O    8.151105   9.293846   9.454638   9.281922  10.218938
    26  C    6.578923   7.951452   8.262672   8.090474   8.737684
    27  H    9.737228  11.070486  11.334587  11.358207  11.760293
    28  N    5.245111   6.561081   6.914735   6.766216   7.306096
    29  C    7.032855   8.095745   8.262767   8.152500   9.000938
    30  O    6.622924   7.324664   7.375184   7.388418   8.284839
    31  H    8.539127   9.488104   9.564426   9.435932  10.462585
    32  H    8.933004   9.706240   9.805306  10.175395  10.372905
    33  Cl   6.304352   5.733782   5.366771   6.047725   6.695257
    34  H    3.046209   2.113968   2.471026   3.036126   2.408573
    35  H    3.784951   2.648040   2.403009   3.044719   3.634102
    36  O    2.722863   3.018417   3.405322   2.433007   3.978315
    37  H    3.292267   3.930645   4.309662   3.226710   4.850839
    38  H    6.699694   8.387951   8.802596   8.426510   9.148156
    39  H    5.375381   6.661316   7.038973   6.997173   7.298046
    40  H    4.579947   6.247874   6.733233   6.338755   6.965288
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206686   0.000000
    13  N    2.415375   2.661420   0.000000
    14  H    2.877530   3.077634   1.009383   0.000000
    15  H    3.246740   3.564072   1.008551   1.611585   0.000000
    16  Cu   2.924474   2.295423   2.046974   2.595482   2.540317
    17  H    6.588120   5.803386   5.255687   4.876053   5.569605
    18  H    7.851995   6.817518   7.100232   6.860757   7.556598
    19  H    7.888510   6.836285   7.037302   7.023783   7.352134
    20  C    7.697675   6.701716   6.710339   6.549795   7.044936
    21  C    6.428749   5.536733   5.238418   5.060652   5.550066
    22  H    6.725152   5.900807   5.370911   5.548237   5.397068
    23  C    6.600003   5.835701   5.052521   5.042380   5.095802
    24  H    5.954214   5.344307   4.164568   4.168282   4.101018
    25  O    6.165646   5.007411   5.997217   6.206816   6.504594
    26  C    5.162615   4.167070   4.449101   4.350326   4.990889
    27  H    8.550579   7.614085   7.344014   7.127932   7.577337
    28  N    4.008108   3.211393   3.079415   2.888115   3.699083
    29  C    5.065853   3.963028   4.710411   4.922618   5.221969
    30  O    4.327840   3.299865   4.069179   4.510640   4.528608
    31  H    6.327007   5.180571   6.330180   6.672548   6.803616
    32  H    7.593789   6.875928   5.889520   5.805630   5.828437
    33  Cl   3.819740   3.610614   3.113678   4.044137   2.994664
    34  H    3.448274   4.364911   2.540591   2.507902   2.512088
    35  H    2.074706   2.924603   2.067900   2.883099   2.220901
    36  O    1.307981   2.208159   3.600694   3.994978   4.349180
    37  H    1.867708   2.290940   4.280817   4.654914   5.093363
    38  H    5.527777   4.485914   5.137139   4.931221   5.794341
    39  H    4.524129   3.927774   3.121903   2.701097   3.579100
    40  H    3.650731   2.863013   3.207047   2.884272   4.012098
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.335040   0.000000
    18  H    5.686289   2.478706   0.000000
    19  H    5.354164   3.039623   1.758718   0.000000
    20  C    5.247655   2.116911   1.085612   1.084061   0.000000
    21  C    3.935093   1.088281   2.171092   2.175737   1.523994
    22  H    3.825798   3.053123   3.793482   2.615976   2.799719
    23  C    3.791363   2.135133   3.471752   2.774851   2.520043
    24  H    3.195787   2.496295   4.327656   3.798010   3.480384
    25  O    4.050501   4.028468   3.228689   2.523237   3.052306
    26  C    2.976874   2.091999   2.750872   2.905051   2.552680
    27  H    6.020440   2.409260   1.755615   1.753499   1.084942
    28  N    2.075904   2.598985   4.068924   4.293736   3.845725
    29  C    2.793527   3.420248   3.489092   2.984430   3.177626
    30  O    2.029522   4.231557   4.674210   4.019978   4.260437
    31  H    4.308511   4.914446   4.120434   3.195946   3.887057
    32  H    4.807254   2.459183   3.735836   3.062105   2.730194
    33  Cl   2.275169   6.178962   7.430777   6.649000   6.800608
    34  H    4.563450   7.340288   9.367723   9.478005   9.042352
    35  H    3.250722   7.204942   8.828459   8.602228   8.440480
    36  O    4.198473   7.803330   8.949944   9.041869   8.871752
    37  H    4.504368   7.982150   8.873394   8.990305   8.875276
    38  H    3.793371   2.441352   2.417135   3.107195   2.669253
    39  H    2.633247   2.206046   4.216115   4.546153   3.923554
    40  H    2.547244   3.201895   4.443379   4.938301   4.447168
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173976   0.000000
    23  C    1.525168   1.087223   0.000000
    24  H    2.187550   1.760107   1.085930   0.000000
    25  O    3.070203   3.234680   3.670942   4.249629   0.000000
    26  C    1.546883   2.880133   2.563718   2.817719   2.370676
    27  H    2.140178   3.154944   2.758821   3.741907   4.075315
    28  N    2.500477   3.548512   3.071421   2.765594   3.571815
    29  C    2.550099   2.780071   3.034005   3.331175   1.296521
    30  O    3.420956   3.094354   3.480261   3.469171   2.203366
    31  H    3.915521   3.641441   4.276501   4.800526   0.961512
    32  H    2.145730   1.750970   1.084523   1.747460   4.529711
    33  Cl   5.615903   4.615825   4.953250   4.307201   5.277762
    34  H    7.541908   7.783154   7.357595   6.381394   8.491216
    35  H    7.040944   6.851563   6.765604   5.906261   7.145096
    36  O    7.655740   7.986512   7.888943   7.260974   7.168096
    37  H    7.773466   8.166052   8.126501   7.607556   6.959132
    38  H    2.145109   3.811341   3.472733   3.822249   2.550211
    39  H    2.466324   3.636744   2.902738   2.440757   4.330045
    40  H    3.252943   4.514221   4.035937   3.755325   3.998072
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.476068   0.000000
    28  N    1.476153   4.611204   0.000000
    29  C    1.506548   4.176145   2.391384   0.000000
    30  O    2.388285   5.184573   2.621090   1.216505   0.000000
    31  H    3.211637   4.853445   4.249439   1.867565   2.293623
    32  H    3.491155   2.523146   4.010255   4.051209   4.545947
    33  Cl   4.928126   7.484171   4.290212   4.268430   3.139584
    34  H    6.818771   9.592219   5.363178   7.211198   6.569993
    35  H    6.088330   9.153566   4.850077   5.953280   5.017218
    36  O    6.322644   9.758718   5.222755   6.164150   5.422992
    37  H    6.346154   9.820512   5.409222   6.081713   5.396129
    38  H    1.084125   3.637264   2.111125   2.100462   3.110888
    39  H    2.049696   4.487190   1.008338   3.198411   3.458068
    40  H    2.047815   5.256258   1.009458   2.923693   3.156173
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.135264   0.000000
    33  Cl   5.158888   5.840421   0.000000
    34  H    8.824057   8.055490   5.070995   0.000000
    35  H    7.238820   7.649086   3.086267   2.497189   0.000000
    36  O    7.259732   8.891631   4.821125   3.933140   2.700622
    37  H    7.002124   9.163673   5.206978   4.861912   3.524789
    38  H    3.455055   4.274899   5.834810   7.373040   6.735600
    39  H    5.057946   3.663142   4.709916   5.197054   5.104428
    40  H    4.671165   4.940737   4.820244   5.237520   4.853028
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960391   0.000000
    38  H    6.571341   6.480059   0.000000
    39  H    5.754127   6.060335   2.663452   0.000000
    40  H    4.743076   4.860453   2.202800   1.609512   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719628   -0.003608   -0.357391
      2          6           0       -3.879059   -0.961995   -0.699638
      3          6           0       -3.724863   -2.335687   -0.054584
      4          1           0       -2.768204   -2.800736   -0.277854
      5          1           0       -4.495505   -3.002911   -0.425747
      6          1           0       -3.829899   -2.279300    1.025058
      7          6           0       -5.252472   -0.361448   -0.418830
      8          1           0       -5.357535    0.614615   -0.883476
      9          1           0       -5.437837   -0.255901    0.642997
     10          1           0       -6.018643   -1.010024   -0.831788
     11          6           0       -2.377478    0.137639    1.112095
     12          8           0       -1.243202    0.178001    1.521828
     13          7           0       -1.478309   -0.345921   -1.076900
     14          1           0       -1.392328   -1.349262   -1.145954
     15          1           0       -1.550276   -0.007242   -2.024155
     16         29           0        0.188450    0.500770   -0.243153
     17          1           0        3.370675   -2.366322   -0.910835
     18          1           0        5.147910   -2.080620    0.793218
     19          1           0        5.438381   -0.444686    0.216647
     20          6           0        5.067544   -1.423095   -0.066873
     21          6           0        3.637760   -1.361057   -0.590733
     22          1           0        3.790343    0.593884   -1.529399
     23          6           0        3.522852   -0.426960   -1.790898
     24          1           0        2.525554   -0.416418   -2.220466
     25          8           0        3.736007    0.676528    1.703768
     26          6           0        2.613054   -1.046399    0.524531
     27          1           0        5.714298   -1.811493   -0.846587
     28          7           0        1.227242   -1.269463    0.067593
     29          6           0        2.681664    0.377840    1.010867
     30          8           0        1.806948    1.188276    0.770137
     31          1           0        3.718113    1.600440    1.969418
     32          1           0        4.204544   -0.752897   -2.568877
     33         17           0       -0.357964    2.559029   -1.044023
     34          1           0       -3.805064   -1.087028   -1.778023
     35          1           0       -2.995117    0.999742   -0.671078
     36          8           0       -3.417916    0.268110    1.893940
     37          1           0       -3.130776    0.403745    2.800309
     38          1           0        2.834448   -1.685766    1.371598
     39          1           0        1.228569   -1.865584   -0.745663
     40          1           0        0.715218   -1.773059    0.776979
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6091310      0.1781062      0.1684579
 Leave Link  202 at Tue Aug  3 23:51:47 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.4723713200 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2753
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.01%
 GePol: Cavity surface area                          =    368.942 Ang**2
 GePol: Cavity volume                                =    401.264 Ang**3
 Leave Link  301 at Tue Aug  3 23:51:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.55D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 23:51:49 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 23:51:50 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003223   -0.001514    0.001177 Ang=   0.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002682    0.001500   -0.001149 Ang=  -0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.06D-01
 Max alpha theta=  2.381 degrees.
 Max  beta theta=  2.444 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Tue Aug  3 23:51:53 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22737027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.10D-14 for   2750.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.97D-15 for   2486    322.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for   2750.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.71D-12 for   2121   2100.
 E= -2905.10407559552    
 DIIS: error= 8.43D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10407559552     IErMin= 1 ErrMin= 8.43D-05
 ErrMax= 8.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   109.911 Goal=   None    Shift=    0.000
 Gap=   323.862 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=4.78D-02              OVMax= 4.79D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.00D+00
 E= -2905.10408282939     Delta-E=       -0.000007233861 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10408282939     IErMin= 2 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 2.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-02 0.998D+00
 Coeff:      0.221D-02 0.998D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=2.12D-03 DE=-7.23D-06 OVMax= 1.05D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  1.00D+00  1.03D+00
 E= -2905.10408290715     Delta-E=       -0.000000077768 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10408290715     IErMin= 2 ErrMin= 1.05D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 8.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-01 0.526D+00 0.501D+00
 Coeff:     -0.273D-01 0.526D+00 0.501D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=9.75D-04 DE=-7.78D-08 OVMax= 6.06D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.00D+00  1.05D+00  6.87D-01
 E= -2905.10408304076     Delta-E=       -0.000000133610 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10408304076     IErMin= 4 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 8.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-01 0.193D+00 0.245D+00 0.575D+00
 Coeff:     -0.135D-01 0.193D+00 0.245D+00 0.575D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.41D-07 MaxDP=1.73D-04 DE=-1.34D-07 OVMax= 1.17D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  1.00D+00  1.05D+00  6.84D-01  1.10D+00
 E= -2905.10408304450     Delta-E=       -0.000000003734 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10408304450     IErMin= 5 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-09 BMatP= 4.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03-0.283D-01 0.110D-01 0.300D+00 0.717D+00
 Coeff:     -0.244D-03-0.283D-01 0.110D-01 0.300D+00 0.717D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=6.76D-05 DE=-3.73D-09 OVMax= 1.11D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.00D+00  1.05D+00  7.06D-01  1.14D+00  1.02D+00
 E= -2905.10408304599     Delta-E=       -0.000000001491 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10408304599     IErMin= 6 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 8.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-03-0.228D-01-0.935D-02 0.708D-01 0.291D+00 0.669D+00
 Coeff:      0.709D-03-0.228D-01-0.935D-02 0.708D-01 0.291D+00 0.669D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=2.09D-05 DE=-1.49D-09 OVMax= 8.00D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.79D-08    CP:  1.00D+00  1.05D+00  7.12D-01  1.15D+00  1.06D+00
                    CP:  9.17D-01
 E= -2905.10408304643     Delta-E=       -0.000000000444 Rises=F Damp=F
 DIIS: error= 9.70D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10408304643     IErMin= 7 ErrMin= 9.70D-07
 ErrMax= 9.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 7.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-03-0.252D-02-0.549D-02-0.344D-01-0.404D-01 0.205D+00
 Coeff-Com:  0.878D+00
 Coeff:      0.297D-03-0.252D-02-0.549D-02-0.344D-01-0.404D-01 0.205D+00
 Coeff:      0.878D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.41D-08 MaxDP=7.35D-06 DE=-4.44D-10 OVMax= 1.03D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.05D+00  7.15D-01  1.16D+00  1.09D+00
                    CP:  9.78D-01  1.34D+00
 E= -2905.10408304687     Delta-E=       -0.000000000441 Rises=F Damp=F
 DIIS: error= 8.73D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10408304687     IErMin= 8 ErrMin= 8.73D-07
 ErrMax= 8.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 3.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03 0.141D-01 0.391D-02-0.567D-01-0.211D+00-0.371D+00
 Coeff-Com:  0.302D+00 0.132D+01
 Coeff:     -0.345D-03 0.141D-01 0.391D-02-0.567D-01-0.211D+00-0.371D+00
 Coeff:      0.302D+00 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.83D-08 MaxDP=1.28D-05 DE=-4.41D-10 OVMax= 1.87D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  1.05D+00  7.17D-01  1.17D+00  1.10D+00
                    CP:  1.12D+00  1.86D+00  2.06D+00
 E= -2905.10408304747     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 6.99D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10408304747     IErMin= 9 ErrMin= 6.99D-07
 ErrMax= 6.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-03 0.843D-02 0.843D-02 0.174D-01-0.304D-01-0.359D+00
 Coeff-Com: -0.915D+00 0.388D+00 0.188D+01
 Coeff:     -0.494D-03 0.843D-02 0.843D-02 0.174D-01-0.304D-01-0.359D+00
 Coeff:     -0.915D+00 0.388D+00 0.188D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.29D-05 DE=-5.98D-10 OVMax= 3.58D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.83D-08    CP:  1.00D+00  1.05D+00  7.22D-01  1.18D+00  1.13D+00
                    CP:  1.28D+00  2.43D+00  3.00D+00  2.59D+00
 E= -2905.10408304829     Delta-E=       -0.000000000820 Rises=F Damp=F
 DIIS: error= 3.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10408304829     IErMin=10 ErrMin= 3.59D-07
 ErrMax= 3.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03-0.668D-02-0.777D-03 0.384D-01 0.115D+00 0.159D+00
 Coeff-Com: -0.425D+00-0.761D+00 0.496D+00 0.139D+01
 Coeff:      0.100D-03-0.668D-02-0.777D-03 0.384D-01 0.115D+00 0.159D+00
 Coeff:     -0.425D+00-0.761D+00 0.496D+00 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.79D-05 DE=-8.20D-10 OVMax= 2.84D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.63D-08    CP:  1.00D+00  1.05D+00  7.27D-01  1.19D+00  1.10D+00
                    CP:  1.34D+00  2.76D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2905.10408304851     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 8.91D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10408304851     IErMin=11 ErrMin= 8.91D-08
 ErrMax= 8.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 4.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.384D-02-0.208D-02 0.131D-01 0.409D-01 0.124D+00
 Coeff-Com: -0.106D-01-0.318D+00-0.132D+00 0.472D+00 0.816D+00
 Coeff:      0.120D-03-0.384D-02-0.208D-02 0.131D-01 0.409D-01 0.124D+00
 Coeff:     -0.106D-01-0.318D+00-0.132D+00 0.472D+00 0.816D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=4.66D-06 DE=-2.19D-10 OVMax= 5.06D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.00D+00  1.05D+00  7.27D-01  1.19D+00  1.09D+00
                    CP:  1.36D+00  2.73D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.19D+00
 E= -2905.10408304851     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10408304851     IErMin=12 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 8.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-05 0.584D-03-0.472D-03-0.533D-02-0.185D-01-0.250D-03
 Coeff-Com:  0.949D-01 0.964D-01-0.156D+00-0.200D+00 0.210D+00 0.978D+00
 Coeff:      0.995D-05 0.584D-03-0.472D-03-0.533D-02-0.185D-01-0.250D-03
 Coeff:      0.949D-01 0.964D-01-0.156D+00-0.200D+00 0.210D+00 0.978D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=6.14D-06 DE=-9.09D-13 OVMax= 1.83D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.91D-09    CP:  1.00D+00  1.05D+00  7.27D-01  1.19D+00  1.08D+00
                    CP:  1.39D+00  2.69D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.27D+00  1.24D+00
 E= -2905.10408304858     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 3.92D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10408304858     IErMin=13 ErrMin= 3.92D-08
 ErrMax= 3.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-13 BMatP= 1.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.864D-03 0.297D-03-0.390D-02-0.122D-01-0.221D-01
 Coeff-Com:  0.249D-01 0.822D-01-0.118D-01-0.142D+00-0.115D+00 0.292D+00
 Coeff-Com:  0.907D+00
 Coeff:     -0.192D-04 0.864D-03 0.297D-03-0.390D-02-0.122D-01-0.221D-01
 Coeff:      0.249D-01 0.822D-01-0.118D-01-0.142D+00-0.115D+00 0.292D+00
 Coeff:      0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.58D-09 MaxDP=6.97D-07 DE=-6.82D-11 OVMax= 7.07D-07

 Error on total polarization charges =  0.01650
 SCF Done:  E(UBHandHLYP) =  -2905.10408305     A.U. after   13 cycles
            NFock= 13  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900698658425D+03 PE=-1.120530093279D+04 EE= 3.234025819995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Aug  3 23:58:08 2021, MaxMem=  4294967296 cpu:      5955.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11913714D+03


 **** Warning!!: The largest beta MO coefficient is  0.11765797D+03

 Leave Link  801 at Tue Aug  3 23:58:08 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 23:58:09 2021, MaxMem=  4294967296 cpu:        24.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 23:58:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 00:12:45 2021, MaxMem=  4294967296 cpu:     13954.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.49D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.00D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.14D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.80D-03 5.12D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-05 5.46D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-07 4.85D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-09 3.41D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.21D-11 2.87D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-13 2.95D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.35D-15 5.07D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.90D-16 1.63D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.10D-14 8.89D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-16 1.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 01:39:56 2021, MaxMem=  4294967296 cpu:     83372.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed Aug  4 01:40:17 2021, MaxMem=  4294967296 cpu:       324.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 01:40:17 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 01:50:19 2021, MaxMem=  4294967296 cpu:      9638.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.19239540D-01-4.47759790D+00 7.60648944D-01
 Polarizability= 2.40187241D+02-5.50672296D+00 2.10564732D+02
                 7.58184664D+00-1.83645598D+00 1.99569450D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000028730   -0.000012025    0.000037360
      2        6          -0.000036197    0.000046618    0.000010240
      3        6           0.000018934   -0.000076584    0.000033746
      4        1           0.000041080    0.000003382    0.000064327
      5        1          -0.000014215    0.000006074    0.000017644
      6        1           0.000006522    0.000008704   -0.000020871
      7        6          -0.000004663   -0.000011953   -0.000001233
      8        1           0.000005156    0.000028031    0.000013094
      9        1          -0.000002167    0.000008683    0.000010204
     10        1           0.000005160    0.000011037    0.000000862
     11        6           0.000023277    0.000117517   -0.000054509
     12        8          -0.000046714    0.000033425    0.000001665
     13        7          -0.000070537    0.000077066   -0.000150893
     14        1          -0.000060923   -0.000054559    0.000099992
     15        1          -0.000035530   -0.000067702   -0.000025851
     16       29          -0.000213784   -0.000213118   -0.000406083
     17        1          -0.000029364    0.000068070   -0.000009607
     18        1          -0.000007786   -0.000006622    0.000007177
     19        1           0.000000125   -0.000005987    0.000046039
     20        6          -0.000022469    0.000007197   -0.000016634
     21        6          -0.000021949    0.000070589   -0.000069657
     22        1           0.000006661    0.000003465    0.000009375
     23        6          -0.000270443    0.000064495    0.000282739
     24        1           0.000187269   -0.000025568    0.000014331
     25        8          -0.000042276    0.000040774   -0.000110374
     26        6           0.000003906    0.000017687    0.000014619
     27        1          -0.000005284   -0.000001676    0.000007373
     28        7           0.000233870   -0.000016645    0.000071386
     29        6          -0.000070697    0.000009583    0.000026639
     30        8           0.000241251   -0.000137022   -0.000111282
     31        1          -0.000011407   -0.000020040   -0.000021139
     32        1           0.000002223   -0.000006949   -0.000014454
     33       17           0.000115660    0.000102662    0.000235268
     34        1          -0.000000872   -0.000003219   -0.000005406
     35        1           0.000038456   -0.000026848    0.000003667
     36        8          -0.000042727   -0.000035786    0.000020324
     37        1           0.000011321   -0.000062592    0.000008513
     38        1          -0.000025630   -0.000065813    0.000072149
     39        1          -0.000028358   -0.000172633   -0.000062510
     40        1           0.000094391    0.000298281   -0.000028230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000406083 RMS     0.000090042
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 01:50:20 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000330054 RMS     0.000076169
 Search for a local minimum.
 Step number  15 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76169D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00124   0.00154   0.00195   0.00239   0.00250
     Eigenvalues ---    0.00271   0.00286   0.00352   0.00389   0.00634
     Eigenvalues ---    0.00713   0.01055   0.01404   0.01966   0.02019
     Eigenvalues ---    0.02043   0.02426   0.02887   0.03157   0.03660
     Eigenvalues ---    0.03732   0.03860   0.03891   0.04140   0.04410
     Eigenvalues ---    0.04548   0.04571   0.04579   0.04635   0.04721
     Eigenvalues ---    0.04748   0.04810   0.04815   0.04847   0.04882
     Eigenvalues ---    0.04904   0.05000   0.05030   0.05059   0.05247
     Eigenvalues ---    0.05611   0.05705   0.05903   0.05992   0.06195
     Eigenvalues ---    0.06364   0.07319   0.08570   0.09584   0.10206
     Eigenvalues ---    0.11217   0.12637   0.12731   0.12978   0.13092
     Eigenvalues ---    0.13506   0.13551   0.13956   0.14291   0.14787
     Eigenvalues ---    0.15219   0.15313   0.15639   0.15710   0.16099
     Eigenvalues ---    0.16151   0.17039   0.17302   0.19127   0.19575
     Eigenvalues ---    0.19691   0.20584   0.20730   0.21476   0.25043
     Eigenvalues ---    0.25485   0.26308   0.27304   0.27914   0.30488
     Eigenvalues ---    0.30519   0.31504   0.31663   0.32157   0.34072
     Eigenvalues ---    0.34302   0.34841   0.34933   0.34984   0.35081
     Eigenvalues ---    0.35174   0.35274   0.35290   0.35473   0.35492
     Eigenvalues ---    0.35717   0.35748   0.36147   0.36206   0.36274
     Eigenvalues ---    0.36329   0.36549   0.38593   0.46961   0.47037
     Eigenvalues ---    0.47434   0.47491   0.48519   0.50326   0.55005
     Eigenvalues ---    0.55078   0.71927   0.80902   0.89086
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14
 RFO step:  Lambda=-5.65055459D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.48D-05 SmlDif=  1.00D-05
 RMS Error=  0.4544129644D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04381   -0.04381
 Iteration  1 RMS(Cart)=  0.01145708 RMS(Int)=  0.00013673
 Iteration  2 RMS(Cart)=  0.00022196 RMS(Int)=  0.00004373
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00004373
 ITry= 1 IFail=0 DXMaxC= 4.65D-02 DCOld= 1.00D+10 DXMaxT= 1.66D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91528  -0.00005   0.00003  -0.00017  -0.00014   2.91514
    R2        2.86367  -0.00003   0.00000  -0.00011  -0.00011   2.86356
    R3        2.78742   0.00003   0.00002   0.00010   0.00012   2.78754
    R4        2.05364  -0.00004  -0.00001  -0.00006  -0.00007   2.05357
    R5        2.88262   0.00009   0.00001   0.00032   0.00034   2.88296
    R6        2.88192   0.00001  -0.00001   0.00010   0.00009   2.88201
    R7        2.05626   0.00001   0.00000   0.00004   0.00004   2.05630
    R8        2.05391   0.00002   0.00001   0.00008   0.00008   2.05399
    R9        2.05002   0.00000   0.00000   0.00001   0.00001   2.05002
   R10        2.05263  -0.00003   0.00000  -0.00016  -0.00016   2.05247
   R11        2.05245   0.00002   0.00000   0.00007   0.00007   2.05252
   R12        2.04665   0.00001   0.00000   0.00000   0.00001   2.04666
   R13        2.05120  -0.00001   0.00000  -0.00003  -0.00003   2.05118
   R14        2.28031  -0.00004  -0.00001  -0.00018  -0.00019   2.28012
   R15        2.47173   0.00003   0.00001   0.00018   0.00019   2.47192
   R16        1.90746   0.00004   0.00000   0.00017   0.00018   1.90763
   R17        1.90589   0.00000   0.00000   0.00006   0.00006   1.90594
   R18        3.86822   0.00010  -0.00012   0.00077   0.00065   3.86888
   R19        3.92289   0.00000   0.00011  -0.00110  -0.00104   3.92185
   R20        3.83524   0.00003  -0.00008   0.00410   0.00397   3.83921
   R21        4.29945  -0.00002   0.00012  -0.00256  -0.00244   4.29701
   R22        2.05655  -0.00005  -0.00001  -0.00012  -0.00013   2.05642
   R23        2.05151   0.00001   0.00000   0.00005   0.00005   2.05156
   R24        2.04858   0.00001  -0.00001   0.00002   0.00002   2.04859
   R25        2.87993  -0.00002   0.00001  -0.00011  -0.00010   2.87983
   R26        2.05024  -0.00001   0.00000  -0.00003  -0.00003   2.05021
   R27        2.88215  -0.00020   0.00000  -0.00064  -0.00064   2.88151
   R28        2.92319  -0.00033   0.00001  -0.00052  -0.00052   2.92267
   R29        2.05455   0.00001   0.00000  -0.00004  -0.00004   2.05451
   R30        2.05211  -0.00018  -0.00001  -0.00034  -0.00036   2.05175
   R31        2.04945   0.00001   0.00000   0.00009   0.00009   2.04955
   R32        2.45007  -0.00011   0.00002  -0.00004  -0.00002   2.45005
   R33        1.81699  -0.00003   0.00000  -0.00005  -0.00005   1.81694
   R34        2.78952  -0.00006   0.00003  -0.00046  -0.00039   2.78914
   R35        2.84696  -0.00016   0.00000  -0.00080  -0.00073   2.84624
   R36        2.04870   0.00009   0.00000   0.00014   0.00014   2.04884
   R37        1.90548   0.00015   0.00002   0.00026   0.00028   1.90576
   R38        1.90760  -0.00022  -0.00001  -0.00035  -0.00036   1.90724
   R39        2.29886  -0.00020  -0.00002  -0.00043  -0.00042   2.29845
   R40        1.81488   0.00000   0.00000  -0.00001  -0.00001   1.81487
    A1        2.02943  -0.00011  -0.00018   0.00009  -0.00009   2.02934
    A2        1.96069   0.00002  -0.00006   0.00022   0.00016   1.96085
    A3        1.89548   0.00003   0.00004   0.00036   0.00040   1.89589
    A4        1.88035   0.00007   0.00011  -0.00027  -0.00016   1.88019
    A5        1.82460   0.00001   0.00007   0.00011   0.00018   1.82478
    A6        1.86168  -0.00002   0.00005  -0.00059  -0.00054   1.86114
    A7        1.97106  -0.00005  -0.00007   0.00015   0.00008   1.97115
    A8        1.97289  -0.00002   0.00001  -0.00028  -0.00027   1.97262
    A9        1.81331   0.00001   0.00001   0.00012   0.00014   1.81344
   A10        1.94743   0.00004   0.00001   0.00015   0.00015   1.94758
   A11        1.88466   0.00002   0.00003  -0.00011  -0.00008   1.88457
   A12        1.86395   0.00000   0.00002  -0.00004  -0.00003   1.86392
   A13        1.96863   0.00003   0.00000   0.00013   0.00013   1.96876
   A14        1.91494   0.00000   0.00003  -0.00001   0.00002   1.91495
   A15        1.94313  -0.00003  -0.00003  -0.00023  -0.00026   1.94287
   A16        1.86693   0.00001   0.00005   0.00025   0.00029   1.86722
   A17        1.88758  -0.00002  -0.00004  -0.00020  -0.00024   1.88734
   A18        1.87896   0.00000   0.00000   0.00008   0.00008   1.87904
   A19        1.94146   0.00000  -0.00001   0.00002   0.00001   1.94147
   A20        1.95307   0.00000   0.00000  -0.00007  -0.00008   1.95300
   A21        1.90744   0.00001   0.00001   0.00016   0.00017   1.90761
   A22        1.89156  -0.00001   0.00000  -0.00018  -0.00018   1.89138
   A23        1.88172   0.00000   0.00001   0.00000   0.00001   1.88173
   A24        1.88643   0.00000   0.00000   0.00007   0.00007   1.88650
   A25        2.14673   0.00003   0.00009  -0.00032  -0.00023   2.14650
   A26        1.99253   0.00000  -0.00008   0.00032   0.00023   1.99276
   A27        2.14292  -0.00002   0.00000   0.00006   0.00006   2.14297
   A28        1.91318   0.00000   0.00002  -0.00109  -0.00106   1.91212
   A29        1.89670   0.00004   0.00002   0.00012   0.00013   1.89683
   A30        1.97204  -0.00016   0.00011  -0.00101  -0.00091   1.97113
   A31        1.85003  -0.00002  -0.00003  -0.00030  -0.00032   1.84971
   A32        1.94944   0.00003  -0.00026  -0.00102  -0.00128   1.94816
   A33        1.87733   0.00012   0.00014   0.00347   0.00361   1.88094
   A34        1.68676   0.00006  -0.00006   0.00174   0.00147   1.68823
   A35        1.60607   0.00006   0.00026   0.00443   0.00435   1.61043
   A36        1.38480  -0.00006   0.00002  -0.00172  -0.00158   1.38322
   A37        2.80633  -0.00004  -0.00093   0.01433   0.01328   2.81961
   A38        1.63165  -0.00001   0.00004  -0.00499  -0.00456   1.62709
   A39        1.89032  -0.00001   0.00001  -0.00023  -0.00022   1.89010
   A40        1.94598  -0.00003  -0.00001  -0.00075  -0.00075   1.94522
   A41        1.88433   0.00000   0.00000   0.00003   0.00003   1.88436
   A42        1.95422   0.00003  -0.00001   0.00027   0.00027   1.95448
   A43        1.88298   0.00000   0.00001   0.00023   0.00024   1.88322
   A44        1.90372   0.00000   0.00000   0.00046   0.00046   1.90418
   A45        1.86895  -0.00005  -0.00002   0.00023   0.00021   1.86916
   A46        1.89208   0.00005   0.00001  -0.00005  -0.00004   1.89204
   A47        1.81047   0.00008   0.00001   0.00116   0.00117   1.81164
   A48        1.94562   0.00011  -0.00003   0.00109   0.00106   1.94668
   A49        1.96268   0.00002  -0.00002  -0.00112  -0.00115   1.96154
   A50        1.97452  -0.00021   0.00005  -0.00118  -0.00113   1.97339
   A51        1.94686  -0.00002  -0.00002   0.00057   0.00056   1.94741
   A52        1.96754   0.00005   0.00005  -0.00045  -0.00040   1.96714
   A53        1.91035   0.00000  -0.00001   0.00007   0.00006   1.91040
   A54        1.88807   0.00000  -0.00002   0.00076   0.00073   1.88880
   A55        1.87557   0.00000   0.00000  -0.00048  -0.00048   1.87509
   A56        1.87173  -0.00004   0.00000  -0.00051  -0.00051   1.87122
   A57        1.93252  -0.00003   0.00000  -0.00017  -0.00017   1.93235
   A58        1.94763   0.00016   0.00013  -0.00004   0.00008   1.94771
   A59        1.97673  -0.00030   0.00005  -0.00396  -0.00394   1.97279
   A60        1.88397   0.00008  -0.00005   0.00170   0.00166   1.88563
   A61        1.86036   0.00006   0.00005  -0.00071  -0.00062   1.85974
   A62        1.92246  -0.00010  -0.00013   0.00040   0.00026   1.92272
   A63        1.87130   0.00009  -0.00007   0.00275   0.00268   1.87399
   A64        1.96845  -0.00002   0.00009   0.00231   0.00230   1.97075
   A65        1.96499   0.00000  -0.00037   0.00697   0.00663   1.97162
   A66        1.85125  -0.00002   0.00039  -0.01007  -0.00967   1.84158
   A67        1.91533   0.00009   0.00006   0.00080   0.00085   1.91618
   A68        1.91138  -0.00008  -0.00011  -0.00149  -0.00158   1.90980
   A69        1.84681   0.00003  -0.00004   0.00079   0.00075   1.84756
   A70        2.01235   0.00005  -0.00002   0.00056   0.00052   2.01287
   A71        2.13768  -0.00002  -0.00002   0.00034   0.00031   2.13799
   A72        2.13315  -0.00002   0.00004  -0.00089  -0.00083   2.13232
   A73        2.03369   0.00007   0.00007   0.00088   0.00083   2.03452
   A74        1.91812  -0.00002   0.00001  -0.00021  -0.00020   1.91793
   A75        3.07156   0.00000  -0.00003   0.00002  -0.00011   3.07145
   A76        3.23999   0.00016   0.00072   0.00271   0.00344   3.24343
    D1       -0.88735   0.00000   0.00042   0.00004   0.00047  -0.88688
    D2        1.34445   0.00000   0.00038   0.00014   0.00052   1.34497
    D3       -2.92491  -0.00001   0.00042   0.00003   0.00044  -2.92447
    D4        1.29021   0.00001   0.00037  -0.00006   0.00031   1.29052
    D5       -2.76118   0.00001   0.00033   0.00004   0.00037  -2.76082
    D6       -0.74735   0.00001   0.00036  -0.00007   0.00029  -0.74707
    D7       -2.93800   0.00003   0.00042  -0.00042   0.00000  -2.93800
    D8       -0.70621   0.00003   0.00038  -0.00033   0.00006  -0.70616
    D9        1.30762   0.00002   0.00041  -0.00044  -0.00002   1.30759
   D10        2.41374   0.00001  -0.00090   0.00695   0.00604   2.41978
   D11       -0.77498   0.00009  -0.00083   0.00832   0.00750  -0.76748
   D12        0.19572   0.00002  -0.00077   0.00681   0.00603   0.20176
   D13       -2.99299   0.00010  -0.00070   0.00818   0.00748  -2.98551
   D14       -1.78009   0.00000  -0.00090   0.00753   0.00663  -1.77346
   D15        1.31438   0.00008  -0.00083   0.00891   0.00808   1.32246
   D16       -0.64488   0.00004   0.00104  -0.01256  -0.01153  -0.65640
   D17        1.36965   0.00003   0.00103  -0.01344  -0.01241   1.35724
   D18       -2.83135   0.00011   0.00128  -0.00964  -0.00836  -2.83972
   D19        1.61258  -0.00004   0.00084  -0.01249  -0.01165   1.60093
   D20       -2.65607  -0.00005   0.00083  -0.01337  -0.01254  -2.66861
   D21       -0.57389   0.00003   0.00108  -0.00957  -0.00849  -0.58238
   D22       -2.71980   0.00000   0.00099  -0.01276  -0.01177  -2.73157
   D23       -0.70527  -0.00001   0.00098  -0.01363  -0.01266  -0.71792
   D24        1.37691   0.00007   0.00123  -0.00983  -0.00861   1.36830
   D25       -0.93950   0.00002   0.00048   0.00257   0.00305  -0.93645
   D26       -3.01881  -0.00002   0.00040   0.00219   0.00259  -3.01622
   D27        1.18622  -0.00001   0.00041   0.00224   0.00265   1.18887
   D28        3.09864   0.00005   0.00052   0.00271   0.00322   3.10186
   D29        1.01934   0.00001   0.00043   0.00232   0.00276   1.02209
   D30       -1.05882   0.00002   0.00044   0.00237   0.00281  -1.05601
   D31        1.05537   0.00002   0.00048   0.00274   0.00322   1.05859
   D32       -1.02393  -0.00002   0.00040   0.00236   0.00275  -1.02118
   D33       -3.10209   0.00000   0.00040   0.00241   0.00281  -3.09928
   D34        0.90110   0.00000   0.00017  -0.00271  -0.00254   0.89857
   D35       -1.21752   0.00002   0.00018  -0.00244  -0.00226  -1.21978
   D36        2.97684   0.00001   0.00018  -0.00259  -0.00241   2.97443
   D37       -3.13801  -0.00004   0.00009  -0.00261  -0.00251  -3.14053
   D38        1.02655  -0.00003   0.00010  -0.00234  -0.00224   1.02432
   D39       -1.06227  -0.00003   0.00010  -0.00249  -0.00239  -1.06466
   D40       -1.08224   0.00000   0.00014  -0.00268  -0.00255  -1.08479
   D41        3.08232   0.00001   0.00015  -0.00242  -0.00227   3.08005
   D42        0.99349   0.00000   0.00015  -0.00257  -0.00242   0.99107
   D43       -3.08441  -0.00010  -0.00013  -0.00282  -0.00294  -3.08735
   D44        0.01018  -0.00002  -0.00005  -0.00145  -0.00150   0.00868
   D45        2.15040   0.00000   0.00082  -0.00686  -0.00600   2.14440
   D46       -1.29094   0.00001  -0.00012   0.01234   0.01217  -1.27877
   D47       -0.01634   0.00010   0.00090  -0.00384  -0.00289  -0.01923
   D48        2.82551   0.00011  -0.00003   0.01536   0.01527   2.84078
   D49       -2.03946   0.00004   0.00099  -0.00500  -0.00396  -2.04342
   D50        0.80239   0.00005   0.00006   0.01420   0.01420   0.81659
   D51        2.21712  -0.00011   0.00014  -0.01341  -0.01328   2.20384
   D52        0.09157   0.00002   0.00042  -0.00977  -0.00934   0.08223
   D53       -1.94645  -0.00008   0.00038  -0.01168  -0.01129  -1.95774
   D54        3.01285   0.00028   0.00150   0.00522   0.00676   3.01961
   D55        0.83373   0.00017   0.00165  -0.00329  -0.00161   0.83211
   D56       -1.17822   0.00015   0.00166  -0.00182  -0.00012  -1.17834
   D57       -0.22714   0.00011   0.00078   0.00251   0.00333  -0.22382
   D58       -2.40626   0.00001   0.00094  -0.00600  -0.00505  -2.41131
   D59        1.86498  -0.00001   0.00095  -0.00453  -0.00356   1.86142
   D60        0.98395  -0.00004   0.00229  -0.03769  -0.03547   0.94848
   D61       -1.19517  -0.00015   0.00244  -0.04620  -0.04385  -1.23902
   D62        3.07607  -0.00017   0.00245  -0.04473  -0.04236   3.03371
   D63        0.09975  -0.00009  -0.00053  -0.00642  -0.00698   0.09277
   D64       -2.72820  -0.00007   0.00052  -0.02476  -0.02419  -2.75238
   D65       -1.08418   0.00001  -0.00003   0.00576   0.00574  -1.07844
   D66        3.13221  -0.00009  -0.00001   0.00508   0.00507   3.13727
   D67        0.89346   0.00009  -0.00004   0.00671   0.00667   0.90013
   D68        3.07796   0.00003  -0.00002   0.00640   0.00637   3.08433
   D69        1.01116  -0.00007  -0.00001   0.00571   0.00570   1.01686
   D70       -1.22758   0.00011  -0.00004   0.00734   0.00730  -1.22028
   D71        0.99518   0.00001  -0.00003   0.00564   0.00561   1.00078
   D72       -1.07162  -0.00009  -0.00002   0.00495   0.00493  -1.06669
   D73        2.97282   0.00008  -0.00004   0.00658   0.00654   2.97935
   D74       -3.13055  -0.00001   0.00002  -0.00352  -0.00350  -3.13406
   D75        1.02430  -0.00003   0.00003  -0.00461  -0.00458   1.01972
   D76       -1.05724  -0.00002   0.00000  -0.00372  -0.00372  -1.06096
   D77       -1.07767   0.00003  -0.00001  -0.00265  -0.00266  -1.08033
   D78        3.07719   0.00001   0.00000  -0.00373  -0.00374   3.07345
   D79        0.99564   0.00002  -0.00003  -0.00285  -0.00288   0.99277
   D80        1.15473  -0.00002  -0.00002  -0.00425  -0.00427   1.15046
   D81       -0.97361  -0.00005  -0.00001  -0.00533  -0.00535  -0.97895
   D82       -3.05515  -0.00003  -0.00004  -0.00445  -0.00449  -3.05964
   D83       -0.91836   0.00005   0.00056   0.00891   0.00949  -0.90887
   D84       -3.01777   0.00006   0.00036   0.01267   0.01302  -3.00475
   D85        1.19642   0.00007   0.00045   0.01051   0.01096   1.20737
   D86       -2.93165   0.00005   0.00059   0.00851   0.00911  -2.92254
   D87        1.25212   0.00006   0.00039   0.01226   0.01264   1.26477
   D88       -0.81687   0.00007   0.00048   0.01010   0.01058  -0.80629
   D89        1.12806   0.00005   0.00061   0.00897   0.00958   1.13765
   D90       -0.97135   0.00007   0.00040   0.01273   0.01312  -0.95823
   D91       -3.04035   0.00008   0.00050   0.01056   0.01105  -3.02929
   D92        3.12818  -0.00001   0.00001  -0.00203  -0.00202   3.12616
   D93       -0.01483   0.00001  -0.00004   0.00155   0.00152  -0.01331
   D94       -1.87223   0.00014  -0.00106   0.00629   0.00521  -1.86702
   D95        0.33372   0.00020  -0.00144   0.01788   0.01643   0.35015
   D96        2.35384   0.00024  -0.00153   0.01843   0.01691   2.37075
   D97        0.29419  -0.00009  -0.00088   0.00085  -0.00006   0.29413
   D98        2.50015  -0.00003  -0.00126   0.01244   0.01116   2.51130
   D99       -1.76292   0.00000  -0.00134   0.01300   0.01164  -1.75128
   D100       2.31871   0.00000  -0.00100   0.00391   0.00289   2.32161
   D101      -1.75852   0.00006  -0.00138   0.01550   0.01411  -1.74441
   D102       0.26160   0.00010  -0.00147   0.01606   0.01460   0.27619
   D103      -1.23300   0.00009   0.00069  -0.00563  -0.00494  -1.23794
   D104       1.91000   0.00006   0.00074  -0.00920  -0.00847   1.90153
   D105       2.90183   0.00004   0.00045  -0.00257  -0.00211   2.89972
   D106      -0.23835   0.00001   0.00050  -0.00613  -0.00564  -0.24400
   D107       0.84331   0.00008   0.00061  -0.00405  -0.00344   0.83987
   D108      -2.29687   0.00005   0.00066  -0.00761  -0.00697  -2.30384
   D109      -3.08491   0.00004   0.00021   0.00531   0.00553  -3.07939
   D110       0.05516   0.00007   0.00015   0.00913   0.00931   0.06448
         Item               Value     Threshold  Converged?
 Maximum Force            0.000330     0.000450     YES
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.046540     0.001800     NO 
 RMS     Displacement     0.011605     0.001200     NO 
 Predicted change in Energy=-2.333194D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 01:50:25 2021, MaxMem=  4294967296 cpu:        72.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.678465   -0.088139   -0.384404
      2          6           0       -3.831603   -1.050945   -0.735074
      3          6           0       -3.679661   -2.422514   -0.084566
      4          1           0       -2.718343   -2.884188   -0.294640
      5          1           0       -4.443085   -3.093810   -0.463238
      6          1           0       -3.798019   -2.363532    0.993472
      7          6           0       -5.209329   -0.453342   -0.469251
      8          1           0       -5.311686    0.522220   -0.935634
      9          1           0       -5.406020   -0.347331    0.590494
     10          1           0       -5.969716   -1.103868   -0.889726
     11          6           0       -2.350695    0.057772    1.087842
     12          8           0       -1.220513    0.108727    1.507302
     13          7           0       -1.429164   -0.428349   -1.091111
     14          1           0       -1.334880   -1.431877   -1.146644
     15          1           0       -1.497685   -0.102776   -2.043236
     16         29           0        0.224200    0.439378   -0.251493
     17          1           0        3.431941   -2.401691   -0.847956
     18          1           0        5.176628   -2.119986    0.886261
     19          1           0        5.473518   -0.479605    0.326172
     20          6           0        5.111428   -1.457214    0.028887
     21          6           0        3.691831   -1.396502   -0.521983
     22          1           0        3.854664    0.560379   -1.455051
     23          6           0        3.596840   -0.461351   -1.722638
     24          1           0        2.608555   -0.455471   -2.172184
     25          8           0        3.738308    0.659709    1.755349
     26          6           0        2.647345   -1.082712    0.574642
     27          1           0        5.774696   -1.838770   -0.740240
     28          7           0        1.270815   -1.318498    0.097160
     29          6           0        2.699131    0.346856    1.046006
     30          8           0        1.826281    1.149780    0.776199
     31          1           0        3.710788    1.586901    2.008355
     32          1           0        4.295384   -0.783122   -2.487360
     33         17           0       -0.337338    2.493477   -1.048915
     34          1           0       -3.746917   -1.178916   -1.812348
     35          1           0       -2.953501    0.913593   -0.703484
     36          8           0       -3.399137    0.178070    1.860742
     37          1           0       -3.120982    0.314721    2.769751
     38          1           0        2.859255   -1.713637    1.430511
     39          1           0        1.287407   -1.931910   -0.703149
     40          1           0        0.747920   -1.807445    0.808592
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542625   0.000000
     3  C    2.557656   1.525598   0.000000
     4  H    2.797774   2.189546   1.086926   0.000000
     5  H    3.486281   2.149675   1.084826   1.745596   0.000000
     6  H    2.886063   2.170687   1.086118   1.759550   1.752547
     7  C    2.558485   1.525097   2.522995   3.484898   2.749406
     8  H    2.758668   2.169267   3.472647   4.328963   3.748773
     9  H    2.908121   2.175084   2.782518   3.800357   3.095277
    10  H    3.481292   2.144352   2.762509   3.754343   2.544083
    11  C    1.515332   2.597184   3.048362   3.271323   4.088572
    12  O    2.396442   3.631925   3.871515   3.801056   4.952196
    13  N    1.475103   2.507210   3.170893   2.885740   4.072177
    14  H    2.047403   2.558930   2.758145   2.179240   3.590265
    15  H    2.036217   2.838571   3.738796   3.504833   4.485316
    16  Cu   2.953202   4.347925   4.843389   4.439202   5.857628
    17  H    6.550149   7.388933   7.152487   6.193945   7.914738
    18  H    8.212519   9.215194   8.914476   8.019295   9.762600
    19  H    8.192251   9.382854   9.366124   8.560024  10.285731
    20  C    7.920076   8.984793   8.844655   7.965315   9.706151
    21  C    6.504722   7.534380   7.455396   6.584468   8.310305
    22  H    6.651964   7.886281   8.218390   7.511059   9.120824
    23  C    6.427255   7.516958   7.712127   6.913093   8.553147
    24  H    5.593180   6.625369   6.911517   6.148145   7.720555
    25  O    6.805350   8.150589   8.240852   7.645260   9.270719
    26  C    5.502108   6.610078   6.500818   5.726393   7.442843
    27  H    8.639864   9.638551   9.495026   8.568732  10.298296
    28  N    4.164433   5.176763   5.075341   4.303286   6.009529
    29  C    5.581561   6.912060   7.045324   6.448721   8.070146
    30  O    4.813749   6.256100   6.619486   6.170348   7.671324
    31  H    7.025212   8.448213   8.664552   8.162607   9.721290
    32  H    7.317102   8.318061   8.488955   7.642961   9.262677
    33  Cl   3.547843   4.987114   6.022296   5.929367   6.958301
    34  H    2.090552   1.088149   2.129857   2.503869   2.443679
    35  H    1.086703   2.152085   3.469867   3.826957   4.282039
    36  O    2.372956   2.904439   3.259747   3.806124   4.146795
    37  H    3.210423   3.828032   3.993958   4.448104   4.880396
    38  H    6.050000   7.063745   6.749473   5.954488   7.669116
    39  H    4.385114   5.194360   5.029423   4.137601   5.852017
    40  H    4.014893   4.891546   4.558455   3.793609   5.497165
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789297   0.000000
     8  H    3.786846   1.086145   0.000000
     9  H    2.610196   1.083044   1.759001   0.000000
    10  H    3.138383   1.085436   1.754786   1.755321   0.000000
    11  C    2.822475   3.295082   3.616302   3.121935   4.284565
    12  O    3.608272   4.487019   4.782950   4.308944   5.456286
    13  N    3.701606   3.831055   4.000217   4.318535   4.594942
    14  H    3.393395   4.053115   4.435990   4.557199   4.653525
    15  H    4.429916   4.046805   4.020449   4.719261   4.725657
    16  Cu   5.058111   5.510681   5.578616   5.746933   6.415103
    17  H    7.460874   8.866286   9.219976   9.186898   9.490903
    18  H    8.978591  10.605810  10.968377  10.734162  11.332590
    19  H    9.484507  10.712451  10.904881  10.883552  11.524570
    20  C    9.007224  10.381422  10.653158  10.590749  11.124768
    21  C    7.702571   8.951144   9.214984   9.225468   9.672971
    22  H    8.550326   9.173625   9.181134   9.527248   9.980368
    23  C    8.104288   8.894923   8.997145   9.295970   9.624217
    24  H    7.396369   8.001206   8.075590   8.478060   8.697807
    25  O    8.155775   9.286977   9.442600   9.273066  10.215300
    26  C    6.584728   7.950670   8.258506   8.086886   8.740627
    27  H    9.742587  11.074369  11.336680  11.357977  11.768332
    28  N    5.252481   6.562133   6.912614   6.765107   7.310629
    29  C    7.040023   8.091975   8.254141   8.147568   9.000031
    30  O    6.635007   7.322633   7.367142   7.387964   8.284431
    31  H    8.545062   9.479959   9.550165   9.426971  10.457116
    32  H    8.950813   9.722195   9.818735  10.187263  10.393632
    33  Cl   6.303823   5.723290   5.351899   6.037333   6.685051
    34  H    3.046072   2.114005   2.472042   3.036084   2.407841
    35  H    3.785818   2.648044   2.401687   3.046171   3.633509
    36  O    2.714959   3.017341   3.405291   2.432521   3.976973
    37  H    3.284294   3.929663   4.309538   3.226279   4.849686
    38  H    6.703183   8.384479   8.795566   8.419453   9.149101
    39  H    5.378325   6.666967   7.044489   6.999026   7.306592
    40  H    4.583554   6.241417   6.722238   6.328544   6.964620
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206588   0.000000
    13  N    2.415237   2.661529   0.000000
    14  H    2.871213   3.070826   1.009476   0.000000
    15  H    3.249162   3.567615   1.008581   1.611488   0.000000
    16  Cu   2.927375   2.299975   2.047321   2.594922   2.543455
    17  H    6.575344   5.787466   5.252004   4.873637   5.569103
    18  H    7.838613   6.802666   7.099868   6.856088   7.562906
    19  H    7.879544   6.822847   7.046867   7.030668   7.372500
    20  C    7.687643   6.688151   6.715081   6.552664   7.057519
    21  C    6.420169   5.524024   5.242692   5.065499   5.560487
    22  H    6.724983   5.893806   5.387845   5.567367   5.425253
    23  C    6.598595   5.827897   5.065632   5.059205   5.117181
    24  H    5.956958   5.340290   4.180028   4.189963   4.123376
    25  O    6.154985   4.995499   5.999081   6.207539   6.513544
    26  C    5.152134   4.153277   4.452062   4.352340   4.999484
    27  H    8.541705   7.601127   7.349013   7.132797   7.589400
    28  N    3.998863   3.198779   3.081273   2.889559   3.704574
    29  C    5.058266   3.953872   4.712858   4.923906   5.230569
    30  O    4.328594   3.301705   4.071273   4.511676   4.535070
    31  H    6.318794   5.172406   6.331432   6.672766   6.811651
    32  H    7.593387   6.868612   5.903035   5.823940   5.849765
    33  Cl   3.814707   3.605728   3.119444   4.051302   3.012575
    34  H    3.448179   4.365870   2.540769   2.514969   2.504083
    35  H    2.074766   2.922094   2.067527   2.884017   2.224262
    36  O    1.308082   2.208197   3.600275   3.987162   4.351488
    37  H    1.867668   2.290850   4.280264   4.645311   5.096493
    38  H    5.513519   4.468939   5.138198   4.930708   5.800407
    39  H    4.516887   3.916625   3.129052   2.706125   3.591420
    40  H    3.627455   2.834543   3.201636   2.881329   4.010182
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.326319   0.000000
    18  H    5.689584   2.476045   0.000000
    19  H    5.360369   3.039906   1.758606   0.000000
    20  C    5.249826   2.116972   1.085637   1.084069   0.000000
    21  C    3.932948   1.088212   2.170530   2.175885   1.523942
    22  H    3.826677   3.053050   3.796536   2.622024   2.802179
    23  C    3.788176   2.134755   3.471766   2.778467   2.520627
    24  H    3.189820   2.493856   4.326626   3.801365   3.480313
    25  O    4.052766   4.030289   3.248197   2.520226   3.057367
    26  C    2.978404   2.092626   2.751421   2.900470   2.551432
    27  H    6.019703   2.411842   1.755640   1.753645   1.084926
    28  N    2.075353   2.595576   4.064534   4.291724   3.843724
    29  C    2.795952   3.417399   3.499831   2.983022   3.179367
    30  O    2.031621   4.222437   4.682767   4.019920   4.259940
    31  H    4.310455   4.913770   4.141111   3.194903   3.891879
    32  H    4.802930   2.460273   3.734316   3.065303   2.729804
    33  Cl   2.273880   6.181466   7.445319   6.670542   6.816060
    34  H    4.563432   7.345830   9.370046   9.490981   9.051954
    35  H    3.244528   7.196239   8.822069   8.603246   8.438020
    36  O    4.202190   7.788186   8.931653   9.028369   8.857741
    37  H    4.509290   7.962882   8.850179   8.970365   8.855770
    38  H    3.795804   2.448020   2.414859   3.094636   2.665068
    39  H    2.637690   2.200157   4.205667   4.548870   3.922290
    40  H    2.538952   3.209556   4.440402   4.932258   4.446438
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174055   0.000000
    23  C    1.524829   1.087202   0.000000
    24  H    2.186822   1.760402   1.085740   0.000000
    25  O    3.068617   3.214044   3.656937   4.236211   0.000000
    26  C    1.546610   2.876981   2.562250   2.817799   2.370717
    27  H    2.140458   3.154900   2.757797   3.740111   4.076425
    28  N    2.500148   3.551875   3.075184   2.772055   3.570912
    29  C    2.546241   2.763356   3.020674   3.317933   1.296508
    30  O    3.413079   3.072492   3.460464   3.446991   2.203350
    31  H    3.911990   3.615195   4.257774   4.781538   0.961486
    32  H    2.145511   1.750683   1.084573   1.747021   4.515825
    33  Cl   5.625282   4.634080   4.966152   4.316980   5.276125
    34  H    7.552970   7.806205   7.379275   6.406628   8.493385
    35  H    7.037750   6.858624   6.770237   5.913365   7.133767
    36  O    7.644507   7.984878   7.886265   7.263487   7.154454
    37  H    7.757462   8.158979   8.118681   7.605492   6.942469
    38  H    2.146157   3.806370   3.471974   3.824297   2.551671
    39  H    2.469968   3.656182   2.921538   2.466449   4.332161
    40  H    3.256673   4.514702   4.041713   3.764947   3.990692
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475753   0.000000
    28  N    1.475947   4.610516   0.000000
    29  C    1.506164   4.174534   2.390355   0.000000
    30  O    2.387214   5.178900   2.619548   1.216285   0.000000
    31  H    3.211429   4.852805   4.248232   1.867426   2.293611
    32  H    3.490221   2.520949   4.014273   4.038508   4.525859
    33  Cl   4.932890   7.498040   4.293111   4.268117   3.133339
    34  H    6.825948   9.604474   5.370600   7.214548   6.571448
    35  H    6.081803   9.151955   4.844390   5.944254   5.009148
    36  O    6.309008   9.746382   5.211372   6.154767   5.424523
    37  H    6.328105   9.802583   5.394259   6.070094   5.398794
    38  H    1.084197   3.636978   2.111184   2.102169   3.113570
    39  H    2.050200   4.488409   1.008486   3.200825   3.460588
    40  H    2.046409   5.260071   1.009270   2.916265   3.147871
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.115683   0.000000
    33  Cl   5.153262   5.853831   0.000000
    34  H    8.824108   8.080277   5.068976   0.000000
    35  H    7.226352   7.655546   3.075657   2.497535   0.000000
    36  O    7.249664   8.890193   4.816828   3.931152   2.704597
    37  H    6.990797   9.156689   5.203639   4.859874   3.528465
    38  H    3.457249   4.275282   5.836572   7.378588   6.726397
    39  H    5.060343   3.681174   4.726881   5.209773   5.107072
    40  H    4.662575   4.949448   4.808955   5.240986   4.836418
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960386   0.000000
    38  H    6.552185   6.455310   0.000000
    39  H    5.743627   6.045021   2.659108   0.000000
    40  H    4.716712   4.828885   2.203025   1.609938   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.718777   -0.001392   -0.354542
      2          6           0       -3.883796   -0.949881   -0.704959
      3          6           0       -3.733523   -2.332873   -0.078703
      4          1           0       -2.778646   -2.798157   -0.309198
      5          1           0       -4.507040   -2.992316   -0.457721
      6          1           0       -3.836918   -2.290466    1.001650
      7          6           0       -5.253251   -0.346525   -0.410892
      8          1           0       -5.354471    0.637181   -0.860101
      9          1           0       -5.434860   -0.256222    0.652992
     10          1           0       -6.024136   -0.984547   -0.831409
     11          6           0       -2.370136    0.118270    1.115276
     12          8           0       -1.234061    0.154108    1.520123
     13          7           0       -1.481712   -0.339319   -1.083516
     14          1           0       -1.395796   -1.342484   -1.156446
     15          1           0       -1.560563    0.002108   -2.029267
     16         29           0        0.189330    0.502514   -0.252576
     17          1           0        3.367120   -2.352084   -0.938107
     18          1           0        5.137063   -2.111324    0.776576
     19          1           0        5.438823   -0.464329    0.238948
     20          6           0        5.065364   -1.434308   -0.069070
     21          6           0        3.638987   -1.354241   -0.599576
     22          1           0        3.804088    0.616224   -1.503194
     23          6           0        3.534948   -0.399118   -1.783646
     24          1           0        2.540779   -0.378688   -2.219585
     25          8           0        3.731683    0.664469    1.709672
     26          6           0        2.611756   -1.050544    0.516026
     27          1           0        5.715314   -1.808249   -0.853162
     28          7           0        1.227180   -1.268432    0.053541
     29          6           0        2.680716    0.370792    1.009560
     30          8           0        1.810430    1.184382    0.764565
     31          1           0        3.714601    1.587625    1.977898
     32          1           0        4.220682   -0.713614   -2.562850
     33         17           0       -0.367292    2.573322   -1.009184
     34          1           0       -3.814581   -1.061030   -1.785201
     35          1           0       -2.990477    1.007369   -0.653717
     36          8           0       -3.407145    0.233769    1.904168
     37          1           0       -3.115759    0.353648    2.811397
     38          1           0        2.830369   -1.696774    1.358688
     39          1           0        1.228352   -1.868925   -0.756676
     40          1           0        0.710208   -1.764958    0.764054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6095632      0.1781701      0.1683821
 Leave Link  202 at Wed Aug  4 01:50:25 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.6134329556 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    368.554 Ang**2
 GePol: Cavity volume                                =    401.069 Ang**3
 Leave Link  301 at Wed Aug  4 01:50:25 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.50D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 01:50:28 2021, MaxMem=  4294967296 cpu:        32.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 01:50:28 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.005400   -0.000197   -0.000035 Ang=  -0.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75840450808    
 Leave Link  401 at Wed Aug  4 01:50:36 2021, MaxMem=  4294967296 cpu:       123.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   2751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.23D-15 for   2112    153.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for   2751.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.74D-11 for   1957   1952.
 E= -2905.10352276377    
 DIIS: error= 3.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10352276377     IErMin= 1 ErrMin= 3.31D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 1.57D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=4.70D-04 MaxDP=7.32D-02              OVMax= 4.21D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.53D-04    CP:  1.00D+00
 E= -2905.10406965117     Delta-E=       -0.000546887405 Rises=F Damp=F
 DIIS: error= 8.86D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10406965117     IErMin= 2 ErrMin= 8.86D-05
 ErrMax= 8.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 1.57D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-01 0.107D+01
 Coeff:     -0.698D-01 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=3.64D-02 DE=-5.47D-04 OVMax= 1.52D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.19D-05    CP:  1.01D+00  1.13D+00
 E= -2905.10408104311     Delta-E=       -0.000011391938 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10408104311     IErMin= 2 ErrMin= 8.86D-05
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 6.65D-05
 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01
 Coeff-Com: -0.719D-01 0.601D+00 0.471D+00
 Coeff-En:   0.000D+00 0.154D+00 0.846D+00
 Coeff:     -0.332D-01 0.360D+00 0.673D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.43D-05 MaxDP=7.35D-03 DE=-1.14D-05 OVMax= 1.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.34D-05    CP:  1.01D+00  1.12D+00  6.65D-01
 E= -2905.10408996473     Delta-E=       -0.000008921626 Rises=F Damp=F
 DIIS: error= 7.78D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10408996473     IErMin= 4 ErrMin= 7.78D-05
 ErrMax= 7.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 6.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-02-0.491D-01 0.386D+00 0.667D+00
 Coeff:     -0.334D-02-0.491D-01 0.386D+00 0.667D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=4.72D-03 DE=-8.92D-06 OVMax= 5.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.05D-06    CP:  1.01D+00  1.12D+00  8.33D-01  7.32D-01
 E= -2905.10409530336     Delta-E=       -0.000005338626 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10409530336     IErMin= 5 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 3.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-02-0.693D-01 0.163D+00 0.341D+00 0.562D+00
 Coeff:      0.338D-02-0.693D-01 0.163D+00 0.341D+00 0.562D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.60D-04 DE=-5.34D-06 OVMax= 1.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.01D+00  1.12D+00  8.40D-01  7.56D-01  8.94D-01
 E= -2905.10409549268     Delta-E=       -0.000000189317 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10409549268     IErMin= 6 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 5.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-02-0.206D-01-0.395D-02 0.182D-01 0.244D+00 0.760D+00
 Coeff:      0.200D-02-0.206D-01-0.395D-02 0.182D-01 0.244D+00 0.760D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=4.64D-04 DE=-1.89D-07 OVMax= 1.78D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  1.01D+00  1.12D+00  8.39D-01  7.76D-01  8.31D-01
                    CP:  1.59D+00
 E= -2905.10409565354     Delta-E=       -0.000000160866 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10409565354     IErMin= 7 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-03 0.248D-01-0.831D-01-0.161D+00-0.177D+00 0.373D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.701D-03 0.248D-01-0.831D-01-0.161D+00-0.177D+00 0.373D+00
 Coeff:      0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.34D-04 DE=-1.61D-07 OVMax= 2.73D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.48D-07    CP:  1.01D+00  1.12D+00  8.35D-01  7.80D-01  9.31D-01
                    CP:  1.95D+00  1.53D+00
 E= -2905.10409586658     Delta-E=       -0.000000213035 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10409586658     IErMin= 8 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-02 0.262D-01-0.139D-01-0.515D-01-0.252D+00-0.616D+00
 Coeff-Com:  0.152D+00 0.176D+01
 Coeff:     -0.209D-02 0.262D-01-0.139D-01-0.515D-01-0.252D+00-0.616D+00
 Coeff:      0.152D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=1.68D-04 DE=-2.13D-07 OVMax= 5.08D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.01D+00  1.12D+00  8.33D-01  7.83D-01  9.92D-01
                    CP:  2.58D+00  2.27D+00  2.63D+00
 E= -2905.10409617695     Delta-E=       -0.000000310371 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10409617695     IErMin= 9 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 7.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-04-0.158D-01 0.780D-01 0.143D+00 0.111D+00-0.674D+00
 Coeff-Com: -0.922D+00 0.547D+00 0.173D+01
 Coeff:     -0.896D-04-0.158D-01 0.780D-01 0.143D+00 0.111D+00-0.674D+00
 Coeff:     -0.922D+00 0.547D+00 0.173D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=2.76D-04 DE=-3.10D-07 OVMax= 7.06D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.01D+00  1.12D+00  8.38D-01  7.88D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2905.10409641567     Delta-E=       -0.000000238719 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10409641567     IErMin=10 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 3.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.713D-03-0.157D-01 0.333D-01 0.711D-01 0.120D+00-0.234D-01
 Coeff-Com: -0.443D+00-0.373D+00 0.681D+00 0.948D+00
 Coeff:      0.713D-03-0.157D-01 0.333D-01 0.711D-01 0.120D+00-0.234D-01
 Coeff:     -0.443D+00-0.373D+00 0.681D+00 0.948D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.83D-04 DE=-2.39D-07 OVMax= 2.58D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  1.01D+00  1.12D+00  8.41D-01  7.85D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2905.10409644420     Delta-E=       -0.000000028535 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10409644420     IErMin=11 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 7.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-03-0.546D-02 0.585D-02 0.156D-01 0.398D-01 0.834D-01
 Coeff-Com: -0.987D-01-0.240D+00 0.942D-01 0.442D+00 0.663D+00
 Coeff:      0.356D-03-0.546D-02 0.585D-02 0.156D-01 0.398D-01 0.834D-01
 Coeff:     -0.987D-01-0.240D+00 0.942D-01 0.442D+00 0.663D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.74D-05 DE=-2.85D-08 OVMax= 3.39D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.01D+00  1.12D+00  8.40D-01  7.84D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.24D+00
 E= -2905.10409644598     Delta-E=       -0.000000001774 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10409644598     IErMin=12 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.293D-02-0.774D-02-0.157D-01-0.221D-01 0.286D-01
 Coeff-Com:  0.999D-01 0.353D-01-0.165D+00-0.148D+00 0.199D+00 0.993D+00
 Coeff:     -0.103D-03 0.293D-02-0.774D-02-0.157D-01-0.221D-01 0.286D-01
 Coeff:      0.999D-01 0.353D-01-0.165D+00-0.148D+00 0.199D+00 0.993D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=3.12D-05 DE=-1.77D-09 OVMax= 1.93D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.28D-08    CP:  1.01D+00  1.12D+00  8.40D-01  7.82D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.43D+00  1.49D+00
 E= -2905.10409644721     Delta-E=       -0.000000001230 Rises=F Damp=F
 DIIS: error= 9.62D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10409644721     IErMin=13 ErrMin= 9.62D-07
 ErrMax= 9.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 6.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.908D-04 0.121D-02-0.641D-03-0.236D-02-0.774D-02-0.311D-01
 Coeff-Com:  0.175D-01 0.649D-01-0.444D-02-0.114D+00-0.214D+00-0.961D-01
 Coeff-Com:  0.139D+01
 Coeff:     -0.908D-04 0.121D-02-0.641D-03-0.236D-02-0.774D-02-0.311D-01
 Coeff:      0.175D-01 0.649D-01-0.444D-02-0.114D+00-0.214D+00-0.961D-01
 Coeff:      0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=2.10D-05 DE=-1.23D-09 OVMax= 2.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.39D-08    CP:  1.01D+00  1.12D+00  8.40D-01  7.83D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.50D+00  1.64D+00  1.50D+00
 E= -2905.10409644809     Delta-E=       -0.000000000889 Rises=F Damp=F
 DIIS: error= 7.81D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10409644809     IErMin=14 ErrMin= 7.81D-07
 ErrMax= 7.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 3.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.780D-04-0.286D-02 0.858D-02 0.170D-01 0.205D-01-0.430D-01
 Coeff-Com: -0.111D+00-0.882D-02 0.187D+00 0.122D+00-0.324D+00-0.120D+01
 Coeff-Com:  0.529D+00 0.180D+01
 Coeff:      0.780D-04-0.286D-02 0.858D-02 0.170D-01 0.205D-01-0.430D-01
 Coeff:     -0.111D+00-0.882D-02 0.187D+00 0.122D+00-0.324D+00-0.120D+01
 Coeff:      0.529D+00 0.180D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.58D-05 DE=-8.89D-10 OVMax= 4.69D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  1.01D+00  1.12D+00  8.39D-01  7.82D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.62D+00  1.84D+00  2.58D+00  2.33D+00
 E= -2905.10409644928     Delta-E=       -0.000000001181 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10409644928     IErMin=15 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 2.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-04-0.183D-02 0.363D-02 0.779D-02 0.118D-01 0.288D-02
 Coeff-Com: -0.507D-01-0.438D-01 0.711D-01 0.119D+00 0.133D-01-0.399D+00
 Coeff-Com: -0.690D+00 0.703D+00 0.125D+01
 Coeff:      0.852D-04-0.183D-02 0.363D-02 0.779D-02 0.118D-01 0.288D-02
 Coeff:     -0.507D-01-0.438D-01 0.711D-01 0.119D+00 0.133D-01-0.399D+00
 Coeff:     -0.690D+00 0.703D+00 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=2.40D-05 DE=-1.18D-09 OVMax= 3.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.01D+00  1.12D+00  8.38D-01  7.83D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.69D+00  2.05D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2905.10409644981     Delta-E=       -0.000000000531 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10409644981     IErMin=16 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 8.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-05 0.461D-03-0.173D-02-0.338D-02-0.265D-02 0.104D-01
 Coeff-Com:  0.262D-01-0.952D-02-0.398D-01-0.100D-01 0.103D+00 0.271D+00
 Coeff-Com: -0.308D+00-0.386D+00 0.271D+00 0.108D+01
 Coeff:     -0.550D-05 0.461D-03-0.173D-02-0.338D-02-0.265D-02 0.104D-01
 Coeff:      0.262D-01-0.952D-02-0.398D-01-0.100D-01 0.103D+00 0.271D+00
 Coeff:     -0.308D+00-0.386D+00 0.271D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=5.13D-06 DE=-5.31D-10 OVMax= 1.27D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.01D+00  1.12D+00  8.38D-01  7.83D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.70D+00  2.08D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.69D+00
 E= -2905.10409644967     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10409644981     IErMin=17 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.343D-03-0.927D-03-0.189D-02-0.201D-02 0.254D-02
 Coeff-Com:  0.140D-01 0.223D-02-0.207D-01-0.161D-01 0.304D-01 0.127D+00
 Coeff-Com: -0.165D-01-0.194D+00-0.639D-01 0.316D+00 0.823D+00
 Coeff:     -0.110D-04 0.343D-03-0.927D-03-0.189D-02-0.201D-02 0.254D-02
 Coeff:      0.140D-01 0.223D-02-0.207D-01-0.161D-01 0.304D-01 0.127D+00
 Coeff:     -0.165D-01-0.194D+00-0.639D-01 0.316D+00 0.823D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=3.41D-06 DE= 1.36D-10 OVMax= 1.76D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.05D-09    CP:  1.01D+00  1.12D+00  8.38D-01  7.83D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.71D+00  2.08D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.77D+00  1.17D+00
 E= -2905.10409644968     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10409644981     IErMin=18 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-06-0.178D-04 0.120D-03 0.228D-03 0.912D-04-0.139D-02
 Coeff-Com: -0.189D-02 0.221D-02 0.273D-02-0.785D-03-0.119D-01-0.248D-01
 Coeff-Com:  0.480D-01 0.342D-01-0.566D-01-0.134D+00 0.160D+00 0.983D+00
 Coeff:     -0.923D-06-0.178D-04 0.120D-03 0.228D-03 0.912D-04-0.139D-02
 Coeff:     -0.189D-02 0.221D-02 0.273D-02-0.785D-03-0.119D-01-0.248D-01
 Coeff:      0.480D-01 0.342D-01-0.566D-01-0.134D+00 0.160D+00 0.983D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.78D-09 MaxDP=1.48D-06 DE=-5.46D-12 OVMax= 5.07D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.70D-09    CP:  1.01D+00  1.12D+00  8.38D-01  7.83D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.72D+00  2.08D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.78D+00  1.22D+00  1.33D+00
 E= -2905.10409644979     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2905.10409644981     IErMin=19 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 3.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-05-0.653D-04 0.179D-03 0.361D-03 0.416D-03-0.667D-03
 Coeff-Com: -0.247D-02-0.444D-03 0.394D-02 0.306D-02-0.592D-02-0.251D-01
 Coeff-Com:  0.498D-02 0.377D-01 0.995D-02-0.637D-01-0.146D+00 0.132D-01
 Coeff-Com:  0.117D+01
 Coeff:      0.203D-05-0.653D-04 0.179D-03 0.361D-03 0.416D-03-0.667D-03
 Coeff:     -0.247D-02-0.444D-03 0.394D-02 0.306D-02-0.592D-02-0.251D-01
 Coeff:      0.498D-02 0.377D-01 0.995D-02-0.637D-01-0.146D+00 0.132D-01
 Coeff:      0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.24D-09 MaxDP=1.32D-06 DE=-1.15D-10 OVMax= 3.37D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.89D-09    CP:  1.01D+00  1.12D+00  8.38D-01  7.82D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.72D+00  2.08D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.79D+00  1.26D+00  1.50D+00  1.53D+00
 E= -2905.10409644972     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10409644981     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 1.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-06 0.975D-05-0.501D-04-0.972D-04-0.525D-04 0.552D-03
 Coeff-Com:  0.745D-03-0.741D-03-0.118D-02 0.119D-03 0.451D-02 0.101D-01
 Coeff-Com: -0.168D-01-0.144D-01 0.189D-01 0.504D-01-0.457D-01-0.338D+00
 Coeff-Com: -0.785D-01 0.141D+01
 Coeff:      0.217D-06 0.975D-05-0.501D-04-0.972D-04-0.525D-04 0.552D-03
 Coeff:      0.745D-03-0.741D-03-0.118D-02 0.119D-03 0.451D-02 0.101D-01
 Coeff:     -0.168D-01-0.144D-01 0.189D-01 0.504D-01-0.457D-01-0.338D+00
 Coeff:     -0.785D-01 0.141D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.46D-09 MaxDP=5.48D-07 DE= 6.73D-11 OVMax= 3.84D-07

 Error on total polarization charges =  0.01650
 SCF Done:  E(UBHandHLYP) =  -2905.10409645     A.U. after   20 cycles
            NFock= 20  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900701431733D+03 PE=-1.120558467093D+04 EE= 3.234165709794D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 02:00:19 2021, MaxMem=  4294967296 cpu:      9223.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12167737D+03


 **** Warning!!: The largest beta MO coefficient is  0.12045462D+03

 Leave Link  801 at Wed Aug  4 02:00:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 02:00:20 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 02:00:21 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 02:15:03 2021, MaxMem=  4294967296 cpu:     13950.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.50D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 4.92D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.15D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-05 5.52D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-07 4.57D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.50D-09 3.39D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-11 3.03D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.73D-15 5.54D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.43D-16 2.40D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.10D-14 5.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 03:42:19 2021, MaxMem=  4294967296 cpu:     83076.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Wed Aug  4 03:42:39 2021, MaxMem=  4294967296 cpu:       310.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 03:42:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 03:52:40 2021, MaxMem=  4294967296 cpu:      9558.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.23369139D-01-4.49044986D+00 7.00094070D-01
 Polarizability= 2.40099750D+02-5.64862979D+00 2.10699544D+02
                 7.54308691D+00-1.78553286D+00 1.99443400D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018674    0.000010215   -0.000023990
      2        6          -0.000001165   -0.000008301   -0.000001842
      3        6          -0.000011581   -0.000018584    0.000025291
      4        1           0.000001319    0.000001481    0.000012817
      5        1          -0.000002570   -0.000000545    0.000010348
      6        1           0.000004193    0.000007309    0.000015107
      7        6          -0.000001329    0.000000698   -0.000000370
      8        1          -0.000001394   -0.000000670   -0.000002689
      9        1           0.000000910    0.000003041    0.000001850
     10        1           0.000001309   -0.000001270    0.000007247
     11        6          -0.000023710    0.000012166   -0.000003286
     12        8           0.000011647   -0.000008084   -0.000021814
     13        7          -0.000017300   -0.000026472   -0.000011377
     14        1          -0.000015111    0.000019252   -0.000026965
     15        1          -0.000004801    0.000002851   -0.000006918
     16       29           0.000003209    0.000027915   -0.000058250
     17        1          -0.000005894    0.000010791   -0.000002396
     18        1          -0.000001350    0.000006340    0.000002993
     19        1          -0.000004898    0.000010330   -0.000002342
     20        6          -0.000001572   -0.000002488   -0.000000227
     21        6          -0.000000862   -0.000003361   -0.000001964
     22        1           0.000012682   -0.000026551   -0.000019509
     23        6          -0.000003570   -0.000020029   -0.000006862
     24        1           0.000000983   -0.000000672    0.000024447
     25        8          -0.000011093   -0.000010544   -0.000003382
     26        6          -0.000014889    0.000006081   -0.000004497
     27        1          -0.000001192   -0.000001453    0.000003481
     28        7           0.000068276   -0.000040501    0.000042701
     29        6          -0.000031304    0.000014232    0.000001203
     30        8          -0.000009780    0.000003131    0.000004068
     31        1           0.000009189    0.000016795   -0.000011269
     32        1          -0.000002906   -0.000010599   -0.000002939
     33       17           0.000011052    0.000032724   -0.000006700
     34        1           0.000010313   -0.000006716    0.000014998
     35        1           0.000004066   -0.000005802    0.000005308
     36        8           0.000017362    0.000001017    0.000000281
     37        1          -0.000000321    0.000021147   -0.000006132
     38        1           0.000008469   -0.000009651    0.000005660
     39        1           0.000011269    0.000012961    0.000012336
     40        1           0.000011019   -0.000018183    0.000035584
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068276 RMS     0.000015575
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 03:52:41 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000091063 RMS     0.000016235
 Search for a local minimum.
 Step number  16 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16235D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.34D-05 DEPred=-2.33D-05 R= 5.74D-01
 TightC=F SS=  1.41D+00  RLast= 1.09D-01 DXNew= 2.7876D-01 3.2722D-01
 Trust test= 5.74D-01 RLast= 1.09D-01 DXMaxT set to 2.79D-01
 ITU=  1  0  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00115   0.00143   0.00190   0.00242   0.00252
     Eigenvalues ---    0.00258   0.00272   0.00356   0.00381   0.00529
     Eigenvalues ---    0.00725   0.01050   0.01410   0.01878   0.01995
     Eigenvalues ---    0.02044   0.02450   0.02910   0.03188   0.03647
     Eigenvalues ---    0.03734   0.03866   0.03882   0.04127   0.04404
     Eigenvalues ---    0.04524   0.04573   0.04578   0.04624   0.04726
     Eigenvalues ---    0.04748   0.04800   0.04807   0.04844   0.04870
     Eigenvalues ---    0.04898   0.04998   0.05022   0.05047   0.05248
     Eigenvalues ---    0.05585   0.05700   0.05904   0.05987   0.06178
     Eigenvalues ---    0.06364   0.07309   0.08536   0.09558   0.10202
     Eigenvalues ---    0.11232   0.12630   0.12731   0.12965   0.13095
     Eigenvalues ---    0.13496   0.13513   0.13905   0.14248   0.14739
     Eigenvalues ---    0.15225   0.15299   0.15543   0.15633   0.16087
     Eigenvalues ---    0.16119   0.16999   0.17182   0.19142   0.19564
     Eigenvalues ---    0.19672   0.20579   0.20685   0.21298   0.25034
     Eigenvalues ---    0.25473   0.26277   0.27245   0.27923   0.30478
     Eigenvalues ---    0.30514   0.31406   0.31623   0.32153   0.34054
     Eigenvalues ---    0.34290   0.34831   0.34926   0.34982   0.35061
     Eigenvalues ---    0.35165   0.35271   0.35298   0.35460   0.35485
     Eigenvalues ---    0.35726   0.35736   0.36147   0.36187   0.36245
     Eigenvalues ---    0.36313   0.36548   0.38544   0.46944   0.47069
     Eigenvalues ---    0.47429   0.47474   0.48407   0.50348   0.55025
     Eigenvalues ---    0.55068   0.70518   0.80970   0.89040
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14
 RFO step:  Lambda=-2.24262190D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  9.48D-05 SmlDif=  1.00D-05
 RMS Error=  0.9738574910D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95896    0.04874   -0.00770
 Iteration  1 RMS(Cart)=  0.00442293 RMS(Int)=  0.00000535
 Iteration  2 RMS(Cart)=  0.00001556 RMS(Int)=  0.00000212
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000212
 ITry= 1 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 2.79D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91514   0.00000   0.00001   0.00016   0.00017   2.91531
    R2        2.86356  -0.00002   0.00000  -0.00007  -0.00007   2.86350
    R3        2.78754   0.00001   0.00000   0.00018   0.00018   2.78772
    R4        2.05357  -0.00001   0.00000  -0.00008  -0.00008   2.05350
    R5        2.88296   0.00002  -0.00001   0.00009   0.00008   2.88304
    R6        2.88201   0.00000  -0.00001  -0.00005  -0.00005   2.88196
    R7        2.05630  -0.00001   0.00000  -0.00005  -0.00005   2.05626
    R8        2.05399   0.00000   0.00000   0.00002   0.00002   2.05401
    R9        2.05002   0.00000   0.00000  -0.00002  -0.00002   2.05001
   R10        2.05247   0.00001   0.00001   0.00002   0.00003   2.05250
   R11        2.05252   0.00000   0.00000  -0.00001  -0.00001   2.05251
   R12        2.04666   0.00000   0.00000   0.00001   0.00001   2.04667
   R13        2.05118   0.00000   0.00000  -0.00001   0.00000   2.05117
   R14        2.28012   0.00000   0.00001  -0.00002  -0.00001   2.28011
   R15        2.47192  -0.00001  -0.00001  -0.00002  -0.00002   2.47189
   R16        1.90763  -0.00002  -0.00001  -0.00007  -0.00008   1.90756
   R17        1.90594   0.00001   0.00000   0.00001   0.00000   1.90595
   R18        3.86888   0.00006  -0.00005   0.00059   0.00054   3.86942
   R19        3.92185   0.00008   0.00006   0.00167   0.00173   3.92358
   R20        3.83921  -0.00001  -0.00018   0.00010  -0.00007   3.83913
   R21        4.29701   0.00003   0.00012   0.00033   0.00045   4.29747
   R22        2.05642  -0.00001   0.00000  -0.00003  -0.00002   2.05640
   R23        2.05156   0.00000   0.00000  -0.00001  -0.00001   2.05155
   R24        2.04859   0.00001   0.00000   0.00003   0.00003   2.04862
   R25        2.87983  -0.00001   0.00001  -0.00004  -0.00004   2.87980
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.88151  -0.00002   0.00003  -0.00008  -0.00005   2.88146
   R28        2.92267   0.00000   0.00002   0.00003   0.00005   2.92272
   R29        2.05451  -0.00002   0.00000  -0.00005  -0.00005   2.05446
   R30        2.05175  -0.00001   0.00001  -0.00005  -0.00004   2.05171
   R31        2.04955   0.00000   0.00000   0.00001   0.00000   2.04955
   R32        2.45005   0.00000   0.00000   0.00001   0.00001   2.45006
   R33        1.81694   0.00001   0.00000   0.00001   0.00002   1.81696
   R34        2.78914  -0.00004   0.00002  -0.00019  -0.00017   2.78897
   R35        2.84624   0.00000   0.00003  -0.00006  -0.00004   2.84620
   R36        2.04884   0.00001  -0.00001   0.00005   0.00004   2.04888
   R37        1.90576  -0.00002  -0.00001  -0.00003  -0.00003   1.90573
   R38        1.90724   0.00003   0.00001   0.00003   0.00004   1.90728
   R39        2.29845   0.00000   0.00001  -0.00004  -0.00003   2.29842
   R40        1.81487   0.00000   0.00000  -0.00001  -0.00001   1.81486
    A1        2.02934  -0.00001  -0.00003  -0.00097  -0.00099   2.02835
    A2        1.96085   0.00006  -0.00002  -0.00034  -0.00036   1.96049
    A3        1.89589   0.00000  -0.00001   0.00025   0.00024   1.89613
    A4        1.88019  -0.00005   0.00003   0.00051   0.00053   1.88072
    A5        1.82478   0.00001   0.00000   0.00030   0.00030   1.82508
    A6        1.86114  -0.00001   0.00003   0.00040   0.00043   1.86157
    A7        1.97115   0.00000  -0.00001  -0.00032  -0.00033   1.97082
    A8        1.97262   0.00000   0.00001   0.00006   0.00008   1.97270
    A9        1.81344   0.00000   0.00000   0.00002   0.00002   1.81346
   A10        1.94758  -0.00001  -0.00001  -0.00002  -0.00003   1.94756
   A11        1.88457   0.00000   0.00001   0.00012   0.00013   1.88470
   A12        1.86392   0.00001   0.00000   0.00018   0.00018   1.86410
   A13        1.96876   0.00000   0.00000  -0.00001  -0.00001   1.96875
   A14        1.91495   0.00000   0.00000   0.00009   0.00009   1.91505
   A15        1.94287   0.00000   0.00000  -0.00011  -0.00010   1.94277
   A16        1.86722   0.00000   0.00000   0.00018   0.00017   1.86739
   A17        1.88734   0.00000   0.00000  -0.00015  -0.00015   1.88719
   A18        1.87904   0.00000   0.00000   0.00001   0.00001   1.87904
   A19        1.94147   0.00000   0.00000  -0.00001  -0.00001   1.94146
   A20        1.95300   0.00000   0.00000  -0.00005  -0.00005   1.95295
   A21        1.90761   0.00000  -0.00001   0.00003   0.00002   1.90763
   A22        1.89138   0.00000   0.00001   0.00001   0.00001   1.89140
   A23        1.88173   0.00000   0.00000   0.00005   0.00005   1.88178
   A24        1.88650   0.00000   0.00000  -0.00002  -0.00003   1.88647
   A25        2.14650  -0.00004   0.00003   0.00028   0.00030   2.14681
   A26        1.99276   0.00003  -0.00002  -0.00025  -0.00027   1.99249
   A27        2.14297   0.00001   0.00000  -0.00002  -0.00002   2.14296
   A28        1.91212   0.00002   0.00005  -0.00016  -0.00012   1.91200
   A29        1.89683   0.00003   0.00000  -0.00014  -0.00015   1.89668
   A30        1.97113  -0.00009   0.00006   0.00055   0.00060   1.97173
   A31        1.84971  -0.00002   0.00001  -0.00014  -0.00013   1.84959
   A32        1.94816   0.00003   0.00001   0.00049   0.00050   1.94866
   A33        1.88094   0.00003  -0.00012  -0.00066  -0.00079   1.88016
   A34        1.68823   0.00003  -0.00007   0.00159   0.00153   1.68976
   A35        1.61043  -0.00002  -0.00013  -0.00020  -0.00032   1.61011
   A36        1.38322  -0.00001   0.00007  -0.00040  -0.00034   1.38288
   A37        2.81961   0.00000  -0.00071   0.00047  -0.00023   2.81938
   A38        1.62709   0.00001   0.00020  -0.00067  -0.00049   1.62659
   A39        1.89010   0.00000   0.00001  -0.00001   0.00000   1.89010
   A40        1.94522   0.00000   0.00003   0.00004   0.00007   1.94529
   A41        1.88436   0.00000   0.00000   0.00003   0.00003   1.88439
   A42        1.95448  -0.00001  -0.00001  -0.00012  -0.00013   1.95435
   A43        1.88322   0.00000  -0.00001   0.00000  -0.00001   1.88321
   A44        1.90418   0.00000  -0.00002   0.00007   0.00005   1.90423
   A45        1.86916   0.00001  -0.00001   0.00017   0.00016   1.86931
   A46        1.89204  -0.00001   0.00000  -0.00016  -0.00016   1.89188
   A47        1.81164  -0.00001  -0.00005  -0.00010  -0.00015   1.81149
   A48        1.94668  -0.00001  -0.00005  -0.00008  -0.00013   1.94655
   A49        1.96154   0.00000   0.00004  -0.00006  -0.00002   1.96152
   A50        1.97339   0.00001   0.00006   0.00023   0.00029   1.97368
   A51        1.94741   0.00001  -0.00003   0.00003   0.00000   1.94742
   A52        1.96714  -0.00002   0.00003  -0.00002   0.00001   1.96715
   A53        1.91040   0.00001   0.00000  -0.00004  -0.00005   1.91036
   A54        1.88880   0.00000  -0.00003   0.00008   0.00004   1.88885
   A55        1.87509  -0.00001   0.00002  -0.00004  -0.00002   1.87506
   A56        1.87122   0.00001   0.00002   0.00000   0.00002   1.87124
   A57        1.93235   0.00001   0.00001   0.00007   0.00008   1.93242
   A58        1.94771  -0.00002   0.00002  -0.00008  -0.00006   1.94765
   A59        1.97279   0.00002   0.00017   0.00001   0.00018   1.97297
   A60        1.88563   0.00000  -0.00008  -0.00015  -0.00023   1.88541
   A61        1.85974   0.00000   0.00003  -0.00008  -0.00005   1.85969
   A62        1.92272   0.00001  -0.00003   0.00013   0.00009   1.92281
   A63        1.87399   0.00000  -0.00012   0.00019   0.00007   1.87406
   A64        1.97075  -0.00001  -0.00008  -0.00021  -0.00029   1.97046
   A65        1.97162   0.00000  -0.00034   0.00045   0.00011   1.97173
   A66        1.84158   0.00002   0.00047  -0.00025   0.00022   1.84180
   A67        1.91618   0.00000  -0.00002  -0.00003  -0.00006   1.91612
   A68        1.90980  -0.00001   0.00005  -0.00005   0.00000   1.90980
   A69        1.84756   0.00000  -0.00004   0.00009   0.00005   1.84760
   A70        2.01287  -0.00002  -0.00003  -0.00003  -0.00005   2.01282
   A71        2.13799   0.00001  -0.00002   0.00005   0.00003   2.13802
   A72        2.13232   0.00002   0.00004  -0.00002   0.00002   2.13234
   A73        2.03452   0.00000  -0.00002   0.00031   0.00029   2.03482
   A74        1.91793   0.00000   0.00001   0.00005   0.00006   1.91799
   A75        3.07145   0.00002   0.00000   0.00119   0.00119   3.07264
   A76        3.24343   0.00003  -0.00001   0.00127   0.00126   3.24468
    D1       -0.88688   0.00002   0.00006   0.00179   0.00185  -0.88503
    D2        1.34497   0.00001   0.00005   0.00154   0.00159   1.34656
    D3       -2.92447   0.00002   0.00005   0.00179   0.00185  -2.92262
    D4        1.29052  -0.00001   0.00005   0.00138   0.00144   1.29196
    D5       -2.76082  -0.00002   0.00004   0.00114   0.00118  -2.75964
    D6       -0.74707  -0.00001   0.00005   0.00138   0.00144  -0.74563
    D7       -2.93800   0.00002   0.00007   0.00184   0.00191  -2.93609
    D8       -0.70616   0.00001   0.00006   0.00159   0.00165  -0.70450
    D9        1.30759   0.00001   0.00007   0.00184   0.00191   1.30951
   D10        2.41978   0.00000  -0.00041  -0.00479  -0.00520   2.41458
   D11       -0.76748   0.00000  -0.00045  -0.00443  -0.00489  -0.77237
   D12        0.20176  -0.00002  -0.00038  -0.00402  -0.00441   0.19735
   D13       -2.98551  -0.00002  -0.00043  -0.00366  -0.00409  -2.98960
   D14       -1.77346   0.00000  -0.00043  -0.00483  -0.00526  -1.77872
   D15        1.32246   0.00001  -0.00048  -0.00447  -0.00495   1.31751
   D16       -0.65640   0.00002   0.00066   0.00667   0.00733  -0.64908
   D17        1.35724   0.00002   0.00069   0.00634   0.00703   1.36427
   D18       -2.83972   0.00003   0.00057   0.00576   0.00632  -2.83339
   D19        1.60093   0.00001   0.00063   0.00555   0.00617   1.60711
   D20       -2.66861   0.00001   0.00066   0.00522   0.00588  -2.66273
   D21       -0.58238   0.00002   0.00054   0.00463   0.00517  -0.57721
   D22       -2.73157  -0.00001   0.00066   0.00631   0.00696  -2.72461
   D23       -0.71792   0.00000   0.00069   0.00598   0.00667  -0.71125
   D24        1.36830   0.00000   0.00057   0.00539   0.00596   1.37426
   D25       -0.93645   0.00000  -0.00004   0.00169   0.00165  -0.93480
   D26       -3.01622   0.00000  -0.00004   0.00141   0.00138  -3.01484
   D27        1.18887  -0.00001  -0.00004   0.00141   0.00137   1.19024
   D28        3.10186   0.00001  -0.00004   0.00189   0.00185   3.10371
   D29        1.02209   0.00000  -0.00004   0.00161   0.00157   1.02367
   D30       -1.05601   0.00000  -0.00004   0.00161   0.00157  -1.05444
   D31        1.05859   0.00000  -0.00005   0.00162   0.00157   1.06016
   D32       -1.02118   0.00000  -0.00004   0.00134   0.00129  -1.01989
   D33       -3.09928   0.00000  -0.00004   0.00134   0.00129  -3.09799
   D34        0.89857   0.00000   0.00013   0.00081   0.00094   0.89951
   D35       -1.21978   0.00000   0.00012   0.00085   0.00097  -1.21881
   D36        2.97443   0.00000   0.00013   0.00089   0.00102   2.97545
   D37       -3.14053   0.00000   0.00012   0.00041   0.00053  -3.14000
   D38        1.02432   0.00000   0.00011   0.00045   0.00056   1.02487
   D39       -1.06466   0.00000   0.00012   0.00049   0.00060  -1.06406
   D40       -1.08479   0.00000   0.00013   0.00065   0.00078  -1.08401
   D41        3.08005   0.00000   0.00012   0.00068   0.00080   3.08085
   D42        0.99107   0.00000   0.00013   0.00073   0.00085   0.99192
   D43       -3.08735   0.00001   0.00010  -0.00021  -0.00012  -3.08746
   D44        0.00868   0.00001   0.00005   0.00015   0.00021   0.00888
   D45        2.14440  -0.00002   0.00039  -0.00516  -0.00478   2.13963
   D46       -1.27877  -0.00002  -0.00052  -0.00386  -0.00438  -1.28315
   D47       -0.01923  -0.00001   0.00028  -0.00575  -0.00547  -0.02470
   D48        2.84078   0.00000  -0.00063  -0.00445  -0.00507   2.83571
   D49       -2.04342  -0.00002   0.00034  -0.00545  -0.00512  -2.04854
   D50        0.81659  -0.00001  -0.00057  -0.00415  -0.00472   0.81187
   D51        2.20384  -0.00001   0.00057  -0.00487  -0.00430   2.19955
   D52        0.08223   0.00001   0.00046  -0.00521  -0.00476   0.07748
   D53       -1.95774  -0.00001   0.00053  -0.00568  -0.00515  -1.96289
   D54        3.01961   0.00002  -0.00001   0.00039   0.00037   3.01998
   D55        0.83211   0.00003   0.00036   0.00024   0.00059   0.83271
   D56       -1.17834   0.00001   0.00030   0.00005   0.00035  -1.17799
   D57       -0.22382  -0.00001   0.00000  -0.00089  -0.00089  -0.22470
   D58       -2.41131   0.00000   0.00037  -0.00104  -0.00067  -2.41198
   D59        1.86142  -0.00002   0.00031  -0.00122  -0.00091   1.86051
   D60        0.94848  -0.00002   0.00186  -0.00525  -0.00339   0.94509
   D61       -1.23902  -0.00001   0.00223  -0.00540  -0.00317  -1.24219
   D62        3.03371  -0.00002   0.00217  -0.00559  -0.00341   3.03030
   D63        0.09277   0.00001   0.00019   0.00021   0.00040   0.09317
   D64       -2.75238   0.00001   0.00108  -0.00080   0.00028  -2.75210
   D65       -1.07844   0.00000  -0.00024   0.00024   0.00000  -1.07844
   D66        3.13727   0.00000  -0.00021   0.00038   0.00017   3.13744
   D67        0.90013  -0.00001  -0.00028   0.00018  -0.00010   0.90003
   D68        3.08433   0.00000  -0.00027   0.00031   0.00004   3.08438
   D69        1.01686   0.00001  -0.00024   0.00045   0.00021   1.01707
   D70       -1.22028   0.00000  -0.00031   0.00025  -0.00005  -1.22033
   D71        1.00078   0.00000  -0.00024   0.00034   0.00011   1.00089
   D72       -1.06669   0.00001  -0.00021   0.00048   0.00028  -1.06641
   D73        2.97935   0.00000  -0.00028   0.00029   0.00001   2.97936
   D74       -3.13406   0.00000   0.00015   0.00225   0.00240  -3.13166
   D75        1.01972   0.00001   0.00019   0.00215   0.00234   1.02206
   D76       -1.06096   0.00000   0.00015   0.00219   0.00234  -1.05862
   D77       -1.08033   0.00001   0.00011   0.00231   0.00242  -1.07791
   D78        3.07345   0.00001   0.00015   0.00221   0.00236   3.07581
   D79        0.99277   0.00001   0.00011   0.00225   0.00236   0.99513
   D80        1.15046   0.00001   0.00017   0.00235   0.00252   1.15298
   D81       -0.97895   0.00002   0.00022   0.00225   0.00246  -0.97649
   D82       -3.05964   0.00001   0.00018   0.00229   0.00247  -3.05717
   D83       -0.90887   0.00001  -0.00029  -0.00045  -0.00074  -0.90962
   D84       -3.00475   0.00001  -0.00047  -0.00030  -0.00077  -3.00552
   D85        1.20737   0.00000  -0.00037  -0.00044  -0.00081   1.20656
   D86       -2.92254  -0.00001  -0.00027  -0.00056  -0.00083  -2.92337
   D87        1.26477   0.00000  -0.00045  -0.00041  -0.00086   1.26391
   D88       -0.80629  -0.00001  -0.00035  -0.00055  -0.00090  -0.80720
   D89        1.13765   0.00000  -0.00029  -0.00059  -0.00088   1.13676
   D90       -0.95823   0.00000  -0.00047  -0.00044  -0.00091  -0.95914
   D91       -3.02929  -0.00001  -0.00037  -0.00059  -0.00095  -3.03024
   D92        3.12616  -0.00001   0.00009  -0.00053  -0.00044   3.12571
   D93       -0.01331   0.00000  -0.00007  -0.00038  -0.00045  -0.01376
   D94       -1.86702   0.00000  -0.00040   0.00138   0.00098  -1.86604
   D95        0.35015  -0.00001  -0.00093   0.00179   0.00087   0.35102
   D96        2.37075  -0.00001  -0.00096   0.00185   0.00089   2.37164
   D97        0.29413   0.00001  -0.00015   0.00129   0.00114   0.29527
   D98        2.51130   0.00000  -0.00068   0.00170   0.00102   2.51233
   D99       -1.75128   0.00000  -0.00071   0.00176   0.00105  -1.75024
   D100       2.32161   0.00001  -0.00029   0.00154   0.00125   2.32285
   D101      -1.74441   0.00000  -0.00082   0.00195   0.00113  -1.74328
   D102       0.27619   0.00000  -0.00086   0.00201   0.00115   0.27734
   D103      -1.23794  -0.00002   0.00032  -0.00131  -0.00098  -1.23893
   D104       1.90153  -0.00002   0.00048  -0.00145  -0.00097   1.90056
   D105       2.89972   0.00000   0.00017  -0.00116  -0.00099   2.89872
   D106      -0.24400  -0.00001   0.00032  -0.00130  -0.00098  -0.24498
   D107       0.83987  -0.00001   0.00025  -0.00136  -0.00111   0.83876
   D108      -2.30384  -0.00001   0.00040  -0.00151  -0.00110  -2.30495
   D109      -3.07939  -0.00001  -0.00019   0.00040   0.00021  -3.07918
   D110       0.06448  -0.00001  -0.00036   0.00055   0.00019   0.06467
         Item               Value     Threshold  Converged?
 Maximum Force            0.000091     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.021202     0.001800     NO 
 RMS     Displacement     0.004423     0.001200     NO 
 Predicted change in Energy=-1.069918D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 03:52:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.679556   -0.085332   -0.386327
      2          6           0       -3.830428   -1.052016   -0.734152
      3          6           0       -3.673369   -2.422023   -0.081478
      4          1           0       -2.710242   -2.880343   -0.290673
      5          1           0       -4.434283   -3.096804   -0.458981
      6          1           0       -3.791895   -2.361669    0.996482
      7          6           0       -5.209550   -0.458170   -0.467310
      8          1           0       -5.315752    0.516028   -0.935666
      9          1           0       -5.404722   -0.350435    0.592549
     10          1           0       -5.968618   -1.112027   -0.884983
     11          6           0       -2.349910    0.060917    1.085431
     12          8           0       -1.219308    0.110077    1.503958
     13          7           0       -1.430821   -0.422338   -1.095763
     14          1           0       -1.337292   -1.425567   -1.156950
     15          1           0       -1.499976   -0.091556   -2.046048
     16         29           0        0.224318    0.440742   -0.254152
     17          1           0        3.431016   -2.402361   -0.848686
     18          1           0        5.174575   -2.121453    0.887030
     19          1           0        5.471467   -0.480675    0.328082
     20          6           0        5.109862   -1.458228    0.029977
     21          6           0        3.690687   -1.397389   -0.521910
     22          1           0        3.856665    0.559396   -1.454523
     23          6           0        3.596715   -0.461738   -1.722221
     24          1           0        2.608189   -0.453875   -2.171159
     25          8           0        3.735185    0.655616    1.759230
     26          6           0        2.645330   -1.084476    0.574176
     27          1           0        5.773808   -1.839161   -0.738871
     28          7           0        1.269243   -1.319097    0.095121
     29          6           0        2.697122    0.344417    1.047518
     30          8           0        1.825305    1.148255    0.777153
     31          1           0        3.708076    1.582582    2.013139
     32          1           0        4.294203   -0.784638   -2.487432
     33         17           0       -0.332763    2.496993   -1.049839
     34          1           0       -3.746677   -1.181421   -1.811303
     35          1           0       -2.958404    0.915507   -0.704764
     36          8           0       -3.397496    0.183264    1.859151
     37          1           0       -3.118409    0.319925    2.767870
     38          1           0        2.856349   -1.716697    1.429337
     39          1           0        1.286339   -1.932182   -0.705405
     40          1           0        0.745215   -1.807966    0.805804
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542714   0.000000
     3  C    2.557483   1.525638   0.000000
     4  H    2.796815   2.189582   1.086937   0.000000
     5  H    3.486159   2.149772   1.084817   1.745709   0.000000
     6  H    2.886376   2.170661   1.086135   1.759478   1.752558
     7  C    2.558600   1.525069   2.522982   3.484919   2.750182
     8  H    2.759155   2.169230   3.472637   4.328976   3.749237
     9  H    2.907749   2.175029   2.782692   3.800097   3.096775
    10  H    3.481478   2.144343   2.762224   3.754619   2.544603
    11  C    1.515298   2.596428   3.046016   3.267187   4.086688
    12  O    2.396599   3.630089   3.866207   3.792914   4.947048
    13  N    1.475199   2.507064   3.171204   2.885633   4.071737
    14  H    2.047379   2.556175   2.758046   2.179863   3.587694
    15  H    2.036202   2.841577   3.743561   3.510473   4.490039
    16  Cu   2.954100   4.347377   4.839132   4.431995   5.853097
    17  H    6.551449   7.386820   7.145717   6.185054   7.905507
    18  H    8.213075   9.212058   8.905867   8.008323   9.751575
    19  H    8.191817   9.379767   9.357596   8.548780  10.275577
    20  C    7.920428   8.982076   8.836654   7.954826   9.696118
    21  C    6.505372   7.532031   7.448031   6.574535   8.301030
    22  H    6.654240   7.887141   8.214349   7.504041   9.115850
    23  C    6.427898   7.515794   7.706417   6.904830   8.546126
    24  H    5.593005   6.624089   6.906399   6.140821   7.714470
    25  O    6.804508   8.146869   8.230841   7.632080   9.259661
    26  C    5.502297   6.606680   6.491908   5.714478   7.432213
    27  H    8.640577   9.636440   9.487942   8.559442  10.289078
    28  N    4.164971   5.173555   5.067252   4.292158   5.999789
    29  C    5.581153   6.908928   7.036403   6.436569   8.060303
    30  O    4.813439   6.254003   6.612076   6.159630   7.663615
    31  H    7.024331   8.444984   8.655057   8.149850   9.711130
    32  H    7.316898   8.315956   8.482443   7.634133   9.254577
    33  Cl   3.551914   4.992874   6.024458   5.928278   6.961476
    34  H    2.090625   1.088124   2.129968   2.504566   2.443413
    35  H    1.086663   2.152309   3.469692   3.826425   4.282203
    36  O    2.372710   2.904922   3.260318   3.805227   4.148194
    37  H    3.210262   3.827970   3.993124   4.445559   4.880382
    38  H    6.050144   7.059425   6.739233   5.941333   7.656615
    39  H    4.386455   5.191996   5.022741   4.128398   5.843166
    40  H    4.014686   4.886659   4.548431   3.780534   5.485252
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788502   0.000000
     8  H    3.786354   1.086139   0.000000
     9  H    2.609490   1.083051   1.759009   0.000000
    10  H    3.136820   1.085433   1.754813   1.755308   0.000000
    11  C    2.820666   3.295147   3.617758   3.121541   4.284085
    12  O    3.603507   4.486740   4.785124   4.308181   5.454955
    13  N    3.703129   3.830800   3.999856   4.318270   4.594747
    14  H    3.396856   4.050413   4.432483   4.556385   4.649888
    15  H    4.434331   4.048179   4.020230   4.719772   4.728445
    16  Cu   5.054459   5.511841   5.582338   5.747082   6.415723
    17  H    7.454980   8.864801   9.221199   9.184651   9.487855
    18  H    8.970355  10.603339  10.969298  10.730552  11.328272
    19  H    9.476011  10.710616  10.906630  10.880183  11.521532
    20  C    8.999534  10.379676  10.654744  10.587736  11.121589
    21  C    7.695737   8.949823   9.216740   9.223046   9.670337
    22  H    8.546375   9.176398   9.187183   9.528462   9.982697
    23  C    8.098928   8.895229   9.000375   9.294966   9.623899
    24  H    7.391529   8.001260   8.078119   8.476764   8.697646
    25  O    8.145105   9.284734   9.444650   9.268828  10.211769
    26  C    6.576278   7.948339   8.259544   8.083470   8.736705
    27  H    9.735868  11.073167  11.338606  11.355550  11.765825
    28  N    5.245428   6.559899   6.913202   6.762214   7.306854
    29  C    7.030849   8.090384   8.256429   8.144304   8.997269
    30  O    6.627262   7.322463   7.370763   7.386030   8.283527
    31  H    8.534651   9.478468   9.553139   9.423254  10.454590
    32  H    8.944812   9.721564   9.820945  10.185478  10.392331
    33  Cl   6.305523   5.731961   5.363529   6.044009   6.694406
    34  H    3.046094   2.114097   2.471856   3.036141   2.408299
    35  H    3.785343   2.647835   2.402080   3.044684   3.633836
    36  O    2.715959   3.017847   3.406089   2.432709   3.977276
    37  H    3.283648   3.929973   4.310794   3.226240   4.849486
    38  H    6.693467   8.380924   8.795541   8.414997   9.143400
    39  H    5.373019   6.665281   7.045166   6.996921   7.303377
    40  H    4.574747   6.237147   6.720788   6.323891   6.958352
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206583   0.000000
    13  N    2.415754   2.662095   0.000000
    14  H    2.874596   3.074500   1.009435   0.000000
    15  H    3.248353   3.566787   1.008583   1.611380   0.000000
    16  Cu   2.926670   2.298770   2.047608   2.595530   2.543113
    17  H    6.574774   5.785567   5.255378   4.877080   5.575678
    18  H    7.837090   6.800152   7.102797   6.860504   7.567897
    19  H    7.876601   6.818955   7.047860   7.032591   7.374886
    20  C    7.685700   6.685102   6.717209   6.555582   7.061702
    21  C    6.418645   5.521289   5.244986   5.068001   5.565176
    22  H    6.724688   5.892368   5.389807   5.568287   5.428375
    23  C    6.596849   5.824884   5.066568   5.058944   5.120367
    24  H    5.954254   5.336127   4.179842   4.188034   4.126010
    25  O    6.151102   4.990970   6.000049   6.210109   6.515008
    26  C    5.150314   4.150527   4.454451   4.355963   5.003502
    27  H    8.540092   7.598255   7.351288   7.135376   7.594128
    28  N    3.997927   3.196911   3.084271   2.893620   3.709452
    29  C    5.055130   3.949895   4.713967   4.926359   5.232194
    30  O    4.325478   3.297836   4.071478   4.513018   4.534875
    31  H    6.314689   5.167847   6.331922   6.674890   6.812015
    32  H    7.591084   6.865166   5.902873   5.821916   5.852153
    33  Cl   3.816114   3.606273   3.119348   4.050559   3.009220
    34  H    3.447525   4.364231   2.539959   2.508570   2.508102
    35  H    2.074942   2.924315   2.067902   2.883245   2.222663
    36  O    1.308070   2.208172   3.600845   3.991196   4.350481
    37  H    1.867693   2.290872   4.280954   4.650089   5.095336
    38  H    5.512107   4.466951   5.141140   4.935611   5.804908
    39  H    4.516840   3.915402   3.132885   2.709980   3.598442
    40  H    3.626392   2.832959   3.204849   2.887121   4.014973
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.326617   0.000000
    18  H    5.689656   2.476211   0.000000
    19  H    5.359159   3.039918   1.758613   0.000000
    20  C    5.249320   2.117064   1.085631   1.084083   0.000000
    21  C    3.932700   1.088201   2.170554   2.175783   1.523922
    22  H    3.827391   3.052904   3.795617   2.620499   2.800902
    23  C    3.787183   2.134605   3.471669   2.778273   2.520477
    24  H    3.187177   2.494509   4.326624   3.800695   3.480243
    25  O    4.052909   4.030505   3.247258   2.520718   3.057514
    26  C    2.978879   2.092524   2.751414   2.900378   2.551423
    27  H    6.019115   2.412038   1.755655   1.753649   1.084925
    28  N    2.076269   2.595668   4.064790   4.291377   3.843691
    29  C    2.796137   3.417452   3.499150   2.982509   3.179031
    30  O    2.031582   4.222385   4.681952   4.018654   4.259148
    31  H    4.310566   4.913917   4.139881   3.194682   3.891589
    32  H    4.801361   2.459189   3.734853   3.066833   2.730636
    33  Cl   2.274121   6.181437   7.443942   6.667403   6.814098
    34  H    4.563434   7.344154   9.367679   9.489057   9.050150
    35  H    3.249334   7.200947   8.826227   8.606905   8.442237
    36  O    4.201176   7.787580   8.929565   9.024605   8.855253
    37  H    4.507886   7.961487   8.847116   8.965462   8.852250
    38  H    3.796876   2.447399   2.414973   3.095053   2.665208
    39  H    2.638614   2.200281   4.205955   4.548656   3.922339
    40  H    2.539985   3.210010   4.441182   4.932279   4.446837
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.174011   0.000000
    23  C    1.524801   1.087176   0.000000
    24  H    2.186788   1.760391   1.085721   0.000000
    25  O    3.069268   3.217487   3.658983   4.236631   0.000000
    26  C    1.546638   2.878414   2.562493   2.817073   2.370666
    27  H    2.140474   3.152883   2.757536   3.740536   4.076813
    28  N    2.500050   3.553152   3.074886   2.770814   3.570662
    29  C    2.546402   2.766038   3.021689   3.317387   1.296516
    30  O    3.412846   3.074664   3.460757   3.445616   2.203364
    31  H    3.912416   3.618518   4.259643   4.781763   0.961494
    32  H    2.145454   1.750648   1.084575   1.747019   4.518957
    33  Cl   5.624328   4.633504   4.964572   4.314415   5.275390
    34  H    7.551395   7.808236   7.379111   6.406493   8.491271
    35  H    7.042253   6.865429   6.775072   5.917134   7.137432
    36  O    7.642660   7.984032   7.884239   7.260689   7.149002
    37  H    7.754715   8.157059   8.115713   7.601756   6.935546
    38  H    2.146029   3.807608   3.472085   3.823594   2.551285
    39  H    2.469932   3.657283   2.921293   2.465991   4.332202
    40  H    3.256869   4.516038   4.041570   3.763846   3.989759
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475776   0.000000
    28  N    1.475858   4.610544   0.000000
    29  C    1.506145   4.174350   2.390226   0.000000
    30  O    2.387201   5.178191   2.619580   1.216272   0.000000
    31  H    3.211424   4.852745   4.248111   1.867486   2.293715
    32  H    3.490291   2.521649   4.013180   4.039964   4.526483
    33  Cl   4.932888   7.495941   4.294170   4.267632   3.132770
    34  H    6.823318   9.603248   5.367761   7.212738   6.570729
    35  H    6.085840   9.156467   4.848326   5.948244   5.013394
    36  O    6.306669   9.744369   5.210311   6.150535   5.420293
    37  H    6.324976   9.799511   5.392723   6.064702   5.393458
    38  H    1.084220   3.636989   2.111190   2.102221   3.113896
    39  H    2.050071   4.488558   1.008468   3.200930   3.460861
    40  H    2.046344   5.260583   1.009290   2.915668   3.147484
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.118830   0.000000
    33  Cl   5.152316   5.851888   0.000000
    34  H    8.822665   8.079007   5.075960   0.000000
    35  H    7.230072   7.659550   3.084504   2.498581   0.000000
    36  O    7.243684   8.887736   4.817484   3.931479   2.702340
    37  H    6.983181   9.153419   5.203302   4.859792   3.526968
    38  H    3.457095   4.275188   5.837117   7.374837   6.730099
    39  H    5.060520   3.679636   4.728395   5.207486   5.111475
    40  H    4.661761   4.948527   4.810209   5.236307   4.838999
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960383   0.000000
    38  H    6.550204   6.452692   0.000000
    39  H    5.743725   6.044620   2.658663   0.000000
    40  H    4.715569   4.827548   2.203182   1.609968   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.93D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.720179    0.000783   -0.355557
      2          6           0       -3.882674   -0.951272   -0.705079
      3          6           0       -3.726786   -2.334015   -0.079547
      4          1           0       -2.769947   -2.795221   -0.310159
      5          1           0       -4.497641   -2.996429   -0.458780
      6          1           0       -3.830263   -2.292478    1.000849
      7          6           0       -5.253689   -0.352685   -0.408692
      8          1           0       -5.359116    0.630609   -0.857820
      9          1           0       -5.433702   -0.262906    0.655515
     10          1           0       -6.023091   -0.993461   -0.827730
     11          6           0       -2.369579    0.117867    1.113966
     12          8           0       -1.233086    0.151428    1.517821
     13          7           0       -1.483655   -0.332030   -1.087987
     14          1           0       -1.398280   -1.334611   -1.168617
     15          1           0       -1.563256    0.016490   -2.031087
     16         29           0        0.188977    0.503892   -0.253577
     17          1           0        3.366514   -2.350426   -0.943315
     18          1           0        5.135417   -2.113478    0.773211
     19          1           0        5.436670   -0.464921    0.240083
     20          6           0        5.063943   -1.434309   -0.070718
     21          6           0        3.637907   -1.353429   -0.601960
     22          1           0        3.805508    0.618806   -1.501141
     23          6           0        3.534517   -0.395425   -1.783722
     24          1           0        2.540088   -0.372421   -2.218889
     25          8           0        3.728256    0.657310    1.715188
     26          6           0        2.609796   -1.053182    0.513803
     27          1           0        5.714623   -1.805838   -0.855347
     28          7           0        1.225674   -1.269336    0.049430
     29          6           0        2.678410    0.366450    1.012210
     30          8           0        1.808897    1.181202    0.768399
     31          1           0        3.711347    1.579664    1.986201
     32          1           0        4.219209   -0.709235   -2.564122
     33         17           0       -0.363817    2.578172   -1.004180
     34          1           0       -3.814460   -1.061616   -1.785442
     35          1           0       -2.996007    1.009197   -0.651963
     36          8           0       -3.405673    0.233474    1.904024
     37          1           0       -3.113320    0.351586    2.811170
     38          1           0        2.827759   -1.702349    1.354402
     39          1           0        1.227460   -1.867839   -0.762234
     40          1           0        0.707767   -1.767368    0.758234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6088910      0.1782950      0.1684620
 Leave Link  202 at Wed Aug  4 03:52:41 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.6922728007 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    368.521 Ang**2
 GePol: Cavity volume                                =    401.047 Ang**3
 Leave Link  301 at Wed Aug  4 03:52:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.50D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 03:52:45 2021, MaxMem=  4294967296 cpu:        53.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 03:52:45 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001008    0.000039    0.000004 Ang=  -0.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75836802630    
 Leave Link  401 at Wed Aug  4 03:52:51 2021, MaxMem=  4294967296 cpu:        90.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.22D-14 for   2749.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.85D-15 for   1849    623.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for   2749.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.41D-12 for   2492   2452.
 E= -2905.10404584439    
 DIIS: error= 1.03D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10404584439     IErMin= 1 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=2.18D-02              OVMax= 1.08D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  9.99D-01
 E= -2905.10409359152     Delta-E=       -0.000047747131 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10409359152     IErMin= 2 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 1.30D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=3.28D-03 DE=-4.77D-05 OVMax= 3.07D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.99D-01  1.07D+00
 E= -2905.10409511178     Delta-E=       -0.000001520261 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10409511178     IErMin= 3 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.627D-01 0.501D+00 0.562D+00
 Coeff:     -0.627D-01 0.501D+00 0.562D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.10D-06 MaxDP=2.88D-03 DE=-1.52D-06 OVMax= 1.18D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.50D-06    CP:  1.00D+00  1.06D+00  8.43D-01
 E= -2905.10409546521     Delta-E=       -0.000000353424 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10409546521     IErMin= 4 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-02-0.830D-02 0.192D+00 0.822D+00
 Coeff:     -0.489D-02-0.830D-02 0.192D+00 0.822D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.99D-04 DE=-3.53D-07 OVMax= 1.47D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.00D+00  1.06D+00  8.83D-01  9.95D-01
 E= -2905.10409553462     Delta-E=       -0.000000069414 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10409553462     IErMin= 5 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-02-0.536D-01 0.492D-01 0.437D+00 0.564D+00
 Coeff:      0.342D-02-0.536D-01 0.492D-01 0.437D+00 0.564D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=8.70D-05 DE=-6.94D-08 OVMax= 9.48D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.71D-07    CP:  1.00D+00  1.06D+00  9.04D-01  9.69D-01  9.74D-01
 E= -2905.10409556648     Delta-E=       -0.000000031856 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10409556648     IErMin= 6 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 6.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-02-0.113D-01-0.351D-01-0.978D-01 0.150D+00 0.992D+00
 Coeff:      0.196D-02-0.113D-01-0.351D-01-0.978D-01 0.150D+00 0.992D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.44D-07 MaxDP=1.24D-04 DE=-3.19D-08 OVMax= 1.59D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.54D-07    CP:  1.00D+00  1.06D+00  9.21D-01  9.80D-01  1.00D+00
                    CP:  1.32D+00
 E= -2905.10409560787     Delta-E=       -0.000000041397 Rises=F Damp=F
 DIIS: error= 9.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10409560787     IErMin= 7 ErrMin= 9.07D-06
 ErrMax= 9.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-02 0.417D-01-0.661D-01-0.454D+00-0.454D+00 0.589D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.183D-02 0.417D-01-0.661D-01-0.454D+00-0.454D+00 0.589D+00
 Coeff:      0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.52D-07 MaxDP=1.00D-04 DE=-4.14D-08 OVMax= 3.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  1.00D+00  1.06D+00  9.23D-01  9.89D-01  1.22D+00
                    CP:  1.62D+00  2.28D+00
 E= -2905.10409567443     Delta-E=       -0.000000066558 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10409567443     IErMin= 8 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-02 0.496D-01-0.143D-01-0.261D+00-0.560D+00-0.668D+00
 Coeff-Com:  0.102D+01 0.144D+01
 Coeff:     -0.389D-02 0.496D-01-0.143D-01-0.261D+00-0.560D+00-0.668D+00
 Coeff:      0.102D+01 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.39D-04 DE=-6.66D-08 OVMax= 5.09D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.85D-07    CP:  1.00D+00  1.06D+00  9.18D-01  9.93D-01  1.42D+00
                    CP:  2.41D+00  3.00D+00  2.51D+00
 E= -2905.10409574500     Delta-E=       -0.000000070570 Rises=F Damp=F
 DIIS: error= 3.33D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10409574500     IErMin= 9 ErrMin= 3.33D-06
 ErrMax= 3.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-03-0.420D-02 0.330D-01 0.157D+00 0.429D-01-0.672D+00
 Coeff-Com: -0.330D+00 0.585D+00 0.119D+01
 Coeff:     -0.512D-03-0.420D-02 0.330D-01 0.157D+00 0.429D-01-0.672D+00
 Coeff:     -0.330D+00 0.585D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.57D-04 DE=-7.06D-08 OVMax= 3.65D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.02D-07    CP:  1.00D+00  1.06D+00  9.14D-01  1.03D+00  1.39D+00
                    CP:  2.35D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2905.10409576587     Delta-E=       -0.000000020873 Rises=F Damp=F
 DIIS: error= 8.12D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10409576587     IErMin=10 ErrMin= 8.12D-07
 ErrMax= 8.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.730D-03-0.128D-01 0.127D-01 0.104D+00 0.135D+00-0.453D-01
 Coeff-Com: -0.331D+00-0.141D+00 0.352D+00 0.926D+00
 Coeff:      0.730D-03-0.128D-01 0.127D-01 0.104D+00 0.135D+00-0.453D-01
 Coeff:     -0.331D+00-0.141D+00 0.352D+00 0.926D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=6.44D-05 DE=-2.09D-08 OVMax= 9.22D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00  1.06D+00  9.14D-01  1.04D+00  1.39D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  2.32D+00  1.38D+00
 E= -2905.10409576723     Delta-E=       -0.000000001352 Rises=F Damp=F
 DIIS: error= 2.90D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10409576723     IErMin=11 ErrMin= 2.90D-07
 ErrMax= 2.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-11 BMatP= 5.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-03-0.305D-02-0.331D-03 0.105D-01 0.286D-01 0.722D-01
 Coeff-Com: -0.571D-01-0.102D+00-0.483D-01 0.249D+00 0.850D+00
 Coeff:      0.258D-03-0.305D-02-0.331D-03 0.105D-01 0.286D-01 0.722D-01
 Coeff:     -0.571D-01-0.102D+00-0.483D-01 0.249D+00 0.850D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.96D-08 MaxDP=2.19D-05 DE=-1.35D-09 OVMax= 1.21D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.45D-08    CP:  1.00D+00  1.06D+00  9.13D-01  1.04D+00  1.39D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  2.38D+00  1.46D+00
                    CP:  1.15D+00
 E= -2905.10409576731     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10409576731     IErMin=12 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 9.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-04 0.148D-02-0.263D-02-0.170D-01-0.172D-01 0.345D-01
 Coeff-Com:  0.468D-01-0.859D-02-0.874D-01-0.962D-01 0.312D+00 0.835D+00
 Coeff:     -0.531D-04 0.148D-02-0.263D-02-0.170D-01-0.172D-01 0.345D-01
 Coeff:      0.468D-01-0.859D-02-0.874D-01-0.962D-01 0.312D+00 0.835D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.69D-08 MaxDP=1.02D-05 DE=-8.73D-11 OVMax= 2.96D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  1.06D+00  9.12D-01  1.04D+00  1.40D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  2.39D+00  1.48D+00
                    CP:  1.23D+00  1.33D+00
 E= -2905.10409576747     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10409576747     IErMin=13 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-04 0.112D-02-0.972D-04-0.498D-02-0.108D-01-0.202D-01
 Coeff-Com:  0.228D-01 0.307D-01 0.936D-02-0.847D-01-0.242D+00 0.658D-01
 Coeff-Com:  0.123D+01
 Coeff:     -0.884D-04 0.112D-02-0.972D-04-0.498D-02-0.108D-01-0.202D-01
 Coeff:      0.228D-01 0.307D-01 0.936D-02-0.847D-01-0.242D+00 0.658D-01
 Coeff:      0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=3.17D-06 DE=-1.56D-10 OVMax= 4.81D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.06D+00  9.12D-01  1.04D+00  1.39D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  2.40D+00  1.49D+00
                    CP:  1.25D+00  1.58D+00  1.54D+00
 E= -2905.10409576756     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10409576756     IErMin=14 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.963D-03 0.258D-02 0.143D-01 0.118D-01-0.412D-01
 Coeff-Com: -0.344D-01 0.199D-01 0.873D-01 0.573D-01-0.408D+00-0.780D+00
 Coeff-Com:  0.502D+00 0.157D+01
 Coeff:      0.134D-04-0.963D-03 0.258D-02 0.143D-01 0.118D-01-0.412D-01
 Coeff:     -0.344D-01 0.199D-01 0.873D-01 0.573D-01-0.408D+00-0.780D+00
 Coeff:      0.502D+00 0.157D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.38D-08 MaxDP=3.19D-06 DE=-9.37D-11 OVMax= 8.83D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.06D+00  9.12D-01  1.04D+00  1.39D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.41D+00  1.50D+00
                    CP:  1.25D+00  1.85D+00  2.44D+00  2.50D+00
 E= -2905.10409576752     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10409576756     IErMin=15 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.189D-02 0.208D-02 0.155D-01 0.201D-01-0.983D-02
 Coeff-Com: -0.464D-01-0.196D-01 0.530D-01 0.130D+00-0.484D-01-0.635D+00
 Coeff-Com: -0.899D+00 0.114D+01 0.130D+01
 Coeff:      0.102D-03-0.189D-02 0.208D-02 0.155D-01 0.201D-01-0.983D-02
 Coeff:     -0.464D-01-0.196D-01 0.530D-01 0.130D+00-0.484D-01-0.635D+00
 Coeff:     -0.899D+00 0.114D+01 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.36D-08 MaxDP=5.08D-06 DE= 3.91D-11 OVMax= 1.10D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.00D+00  1.06D+00  9.11D-01  1.04D+00  1.38D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.42D+00  1.50D+00
                    CP:  1.23D+00  2.14D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10409576759     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10409576759     IErMin=16 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 9.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-05 0.126D-03-0.482D-03-0.278D-02-0.135D-02 0.889D-02
 Coeff-Com:  0.767D-02-0.769D-02-0.193D-01-0.517D-02 0.107D+00 0.154D+00
 Coeff-Com: -0.198D+00-0.331D+00 0.101D+00 0.119D+01
 Coeff:      0.319D-05 0.126D-03-0.482D-03-0.278D-02-0.135D-02 0.889D-02
 Coeff:      0.767D-02-0.769D-02-0.193D-01-0.517D-02 0.107D+00 0.154D+00
 Coeff:     -0.198D+00-0.331D+00 0.101D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=3.49D-06 DE=-7.00D-11 OVMax= 3.20D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.00D+00  1.06D+00  9.11D-01  1.04D+00  1.38D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  2.43D+00  1.50D+00
                    CP:  1.21D+00  2.18D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.43D+00
 E= -2905.10409576754     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10409576759     IErMin=17 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.314D-03-0.443D-03-0.306D-02-0.329D-02 0.361D-02
 Coeff-Com:  0.920D-02 0.826D-03-0.131D-01-0.206D-01 0.378D-01 0.131D+00
 Coeff-Com:  0.765D-01-0.256D+00-0.157D+00 0.327D+00 0.867D+00
 Coeff:     -0.141D-04 0.314D-03-0.443D-03-0.306D-02-0.329D-02 0.361D-02
 Coeff:      0.920D-02 0.826D-03-0.131D-01-0.206D-01 0.378D-01 0.131D+00
 Coeff:      0.765D-01-0.256D+00-0.157D+00 0.327D+00 0.867D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.89D-09 MaxDP=6.22D-07 DE= 5.37D-11 OVMax= 4.58D-07

 Error on total polarization charges =  0.01650
 SCF Done:  E(UBHandHLYP) =  -2905.10409577     A.U. after   17 cycles
            NFock= 17  Conv=0.39D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900700886811D+03 PE=-1.120574242487D+04 EE= 3.234245169488D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 04:01:01 2021, MaxMem=  4294967296 cpu:      7776.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12099030D+03


 **** Warning!!: The largest beta MO coefficient is  0.11970776D+03

 Leave Link  801 at Wed Aug  4 04:01:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 04:01:02 2021, MaxMem=  4294967296 cpu:        21.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 04:01:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 04:15:44 2021, MaxMem=  4294967296 cpu:     14003.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.51D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 4.94D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.16D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-05 5.52D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-07 4.45D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.51D-09 3.44D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-11 2.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.51D-15 6.03D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.01D-16 2.47D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.68D-14 8.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 05:42:48 2021, MaxMem=  4294967296 cpu:     83358.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed Aug  4 05:43:09 2021, MaxMem=  4294967296 cpu:       319.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 05:43:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 05:53:10 2021, MaxMem=  4294967296 cpu:      9594.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.12780362D-01-4.49162666D+00 6.87299893D-01
 Polarizability= 2.40063702D+02-5.66908927D+00 2.10740769D+02
                 7.52778457D+00-1.77267874D+00 1.99461204D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004248    0.000002261   -0.000006245
      2        6          -0.000000277   -0.000003015    0.000001457
      3        6          -0.000004945   -0.000005746    0.000010232
      4        1          -0.000001873    0.000002604    0.000010774
      5        1          -0.000000901   -0.000000305    0.000009704
      6        1           0.000000457    0.000005093    0.000008293
      7        6          -0.000000473    0.000000068   -0.000000170
      8        1           0.000000169   -0.000001742   -0.000003063
      9        1           0.000000373    0.000003391    0.000000247
     10        1          -0.000000017   -0.000001555    0.000003511
     11        6          -0.000002230    0.000004855   -0.000001366
     12        8           0.000002164   -0.000000531   -0.000007436
     13        7          -0.000004227   -0.000001209   -0.000005404
     14        1           0.000009555    0.000000912   -0.000003166
     15        1          -0.000000413   -0.000003833   -0.000001988
     16       29           0.000005980    0.000012354   -0.000006944
     17        1          -0.000001627   -0.000001110    0.000004956
     18        1           0.000000021    0.000002493    0.000004144
     19        1          -0.000000713    0.000002229   -0.000001421
     20        6          -0.000000683   -0.000000494    0.000001190
     21        6          -0.000000707   -0.000002282    0.000001787
     22        1           0.000002369   -0.000009384   -0.000007274
     23        6          -0.000002574   -0.000010234   -0.000001009
     24        1          -0.000000212   -0.000008209    0.000005064
     25        8          -0.000000642    0.000002942   -0.000005070
     26        6          -0.000002212   -0.000000880   -0.000000315
     27        1          -0.000000746   -0.000002947    0.000003107
     28        7           0.000006946   -0.000010560    0.000003735
     29        6          -0.000003760    0.000004806   -0.000002359
     30        8          -0.000004430    0.000007046   -0.000004636
     31        1           0.000002985    0.000009596   -0.000009163
     32        1          -0.000000709   -0.000009164   -0.000000868
     33       17          -0.000000334   -0.000001605   -0.000015437
     34        1           0.000001086   -0.000006015    0.000004706
     35        1           0.000000182   -0.000002433   -0.000002701
     36        8           0.000003451    0.000006502   -0.000001773
     37        1           0.000000319    0.000013226   -0.000003790
     38        1           0.000002131    0.000002491    0.000003131
     39        1           0.000000081    0.000001938    0.000005120
     40        1           0.000000682   -0.000001557    0.000010440
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015437 RMS     0.000004891
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 05:53:11 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000020886 RMS     0.000003854
 Search for a local minimum.
 Step number  17 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38541D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.82D-07 DEPred=-1.07D-06 R=-6.38D-01
 Trust test=-6.38D-01 RLast= 3.00D-02 DXMaxT set to 1.39D-01
 ITU= -1  1  0  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00114   0.00140   0.00192   0.00237   0.00251
     Eigenvalues ---    0.00260   0.00275   0.00358   0.00379   0.00522
     Eigenvalues ---    0.00715   0.01044   0.01411   0.01851   0.01993
     Eigenvalues ---    0.02049   0.02449   0.02906   0.03196   0.03645
     Eigenvalues ---    0.03737   0.03876   0.03879   0.04131   0.04403
     Eigenvalues ---    0.04522   0.04570   0.04579   0.04628   0.04726
     Eigenvalues ---    0.04749   0.04800   0.04812   0.04847   0.04883
     Eigenvalues ---    0.04898   0.04997   0.05022   0.05062   0.05250
     Eigenvalues ---    0.05600   0.05711   0.05899   0.05988   0.06173
     Eigenvalues ---    0.06361   0.07294   0.08528   0.09554   0.10254
     Eigenvalues ---    0.11241   0.12636   0.12729   0.12968   0.13092
     Eigenvalues ---    0.13490   0.13504   0.13982   0.14228   0.14733
     Eigenvalues ---    0.15232   0.15303   0.15533   0.15627   0.16091
     Eigenvalues ---    0.16121   0.16985   0.17210   0.19143   0.19573
     Eigenvalues ---    0.19719   0.20572   0.20682   0.21322   0.25041
     Eigenvalues ---    0.25481   0.26280   0.27282   0.27941   0.30501
     Eigenvalues ---    0.30508   0.31409   0.31633   0.32151   0.34053
     Eigenvalues ---    0.34312   0.34852   0.34924   0.34991   0.35067
     Eigenvalues ---    0.35173   0.35273   0.35299   0.35463   0.35490
     Eigenvalues ---    0.35726   0.35747   0.36153   0.36184   0.36248
     Eigenvalues ---    0.36313   0.36546   0.38528   0.46970   0.47055
     Eigenvalues ---    0.47430   0.47474   0.48408   0.50352   0.55033
     Eigenvalues ---    0.55070   0.70689   0.80974   0.89025
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14
 RFO step:  Lambda=-1.01798988D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  9.48D-05 SmlDif=  1.00D-05
 RMS Error=  0.2289981673D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21476   -0.22572    0.00914    0.00182
 Iteration  1 RMS(Cart)=  0.00138743 RMS(Int)=  0.00000065
 Iteration  2 RMS(Cart)=  0.00000167 RMS(Int)=  0.00000040
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000040
 ITry= 1 IFail=0 DXMaxC= 7.64D-03 DCOld= 1.00D+10 DXMaxT= 1.39D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91531   0.00000   0.00004   0.00003   0.00006   2.91537
    R2        2.86350   0.00000  -0.00001  -0.00001  -0.00002   2.86348
    R3        2.78772   0.00001   0.00004   0.00001   0.00005   2.78777
    R4        2.05350   0.00000  -0.00002   0.00000  -0.00002   2.05348
    R5        2.88304   0.00001   0.00001   0.00001   0.00002   2.88306
    R6        2.88196   0.00000  -0.00001   0.00000  -0.00001   2.88195
    R7        2.05626   0.00000  -0.00001   0.00000  -0.00001   2.05624
    R8        2.05401   0.00000   0.00000  -0.00001   0.00000   2.05401
    R9        2.05001   0.00000   0.00000   0.00000  -0.00001   2.05000
   R10        2.05250   0.00000   0.00001   0.00000   0.00001   2.05250
   R11        2.05251   0.00000   0.00000   0.00000   0.00000   2.05250
   R12        2.04667   0.00000   0.00000   0.00000   0.00001   2.04668
   R13        2.05117   0.00000   0.00000   0.00000   0.00000   2.05117
   R14        2.28011   0.00000   0.00000   0.00000   0.00000   2.28011
   R15        2.47189   0.00000  -0.00001   0.00000   0.00000   2.47189
   R16        1.90756   0.00000  -0.00002   0.00000  -0.00001   1.90754
   R17        1.90595   0.00000   0.00000   0.00000   0.00000   1.90594
   R18        3.86942   0.00000   0.00011   0.00002   0.00013   3.86955
   R19        3.92358   0.00001   0.00038   0.00001   0.00039   3.92397
   R20        3.83913   0.00000  -0.00006  -0.00008  -0.00013   3.83900
   R21        4.29747   0.00000   0.00012  -0.00007   0.00005   4.29751
   R22        2.05640   0.00000   0.00000   0.00000  -0.00001   2.05640
   R23        2.05155   0.00000   0.00000   0.00000   0.00000   2.05154
   R24        2.04862   0.00000   0.00001   0.00000   0.00000   2.04862
   R25        2.87980   0.00000  -0.00001   0.00000  -0.00001   2.87978
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.88146  -0.00001   0.00000  -0.00001  -0.00002   2.88144
   R28        2.92272   0.00000   0.00002  -0.00002   0.00000   2.92272
   R29        2.05446   0.00000  -0.00001   0.00000  -0.00001   2.05446
   R30        2.05171   0.00000   0.00000  -0.00001  -0.00001   2.05170
   R31        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R32        2.45006   0.00000   0.00000   0.00000   0.00000   2.45006
   R33        1.81696   0.00000   0.00000   0.00000   0.00000   1.81696
   R34        2.78897  -0.00001  -0.00003   0.00000  -0.00003   2.78894
   R35        2.84620   0.00001   0.00000   0.00002   0.00002   2.84622
   R36        2.04888   0.00000   0.00001   0.00000   0.00001   2.04889
   R37        1.90573   0.00000  -0.00001   0.00000  -0.00001   1.90572
   R38        1.90728   0.00001   0.00001  -0.00001   0.00001   1.90729
   R39        2.29842   0.00000   0.00000   0.00001   0.00001   2.29843
   R40        1.81486   0.00000   0.00000   0.00000   0.00000   1.81486
    A1        2.02835  -0.00001  -0.00021  -0.00008  -0.00028   2.02806
    A2        1.96049   0.00002  -0.00008   0.00004  -0.00004   1.96045
    A3        1.89613   0.00000   0.00005  -0.00001   0.00004   1.89617
    A4        1.88072  -0.00002   0.00011   0.00003   0.00014   1.88086
    A5        1.82508   0.00001   0.00006   0.00002   0.00008   1.82516
    A6        1.86157   0.00000   0.00010   0.00000   0.00010   1.86167
    A7        1.97082   0.00000  -0.00007   0.00001  -0.00006   1.97076
    A8        1.97270   0.00000   0.00002  -0.00003  -0.00001   1.97268
    A9        1.81346   0.00000   0.00000   0.00002   0.00002   1.81348
   A10        1.94756   0.00000  -0.00001  -0.00001  -0.00002   1.94754
   A11        1.88470   0.00000   0.00003   0.00001   0.00004   1.88473
   A12        1.86410   0.00000   0.00004   0.00002   0.00005   1.86415
   A13        1.96875   0.00000   0.00000  -0.00002  -0.00002   1.96872
   A14        1.91505   0.00000   0.00002   0.00002   0.00004   1.91508
   A15        1.94277   0.00000  -0.00002  -0.00002  -0.00004   1.94273
   A16        1.86739   0.00000   0.00003   0.00004   0.00008   1.86747
   A17        1.88719   0.00000  -0.00003  -0.00002  -0.00005   1.88714
   A18        1.87904   0.00000   0.00000   0.00001   0.00001   1.87905
   A19        1.94146   0.00000   0.00000  -0.00001  -0.00001   1.94145
   A20        1.95295   0.00000  -0.00001  -0.00001  -0.00002   1.95292
   A21        1.90763   0.00000   0.00000   0.00002   0.00002   1.90765
   A22        1.89140   0.00000   0.00000   0.00000   0.00001   1.89140
   A23        1.88178   0.00000   0.00001   0.00001   0.00002   1.88180
   A24        1.88647   0.00000  -0.00001   0.00000  -0.00001   1.88646
   A25        2.14681  -0.00001   0.00006   0.00002   0.00008   2.14689
   A26        1.99249   0.00001  -0.00006  -0.00003  -0.00008   1.99241
   A27        2.14296   0.00000   0.00000   0.00001   0.00001   2.14296
   A28        1.91200   0.00001  -0.00001   0.00008   0.00006   1.91206
   A29        1.89668   0.00001  -0.00003   0.00001  -0.00002   1.89666
   A30        1.97173  -0.00002   0.00014   0.00009   0.00023   1.97196
   A31        1.84959   0.00000  -0.00002   0.00001  -0.00001   1.84958
   A32        1.94866   0.00000   0.00013  -0.00015  -0.00002   1.94864
   A33        1.88016   0.00001  -0.00021  -0.00005  -0.00026   1.87989
   A34        1.68976   0.00000   0.00031  -0.00010   0.00022   1.68998
   A35        1.61011   0.00000  -0.00013  -0.00010  -0.00022   1.60989
   A36        1.38288   0.00000  -0.00006   0.00003  -0.00003   1.38285
   A37        2.81938   0.00000  -0.00016   0.00025   0.00010   2.81947
   A38        1.62659   0.00000  -0.00006   0.00011   0.00005   1.62664
   A39        1.89010   0.00000   0.00000   0.00000   0.00000   1.89011
   A40        1.94529   0.00000   0.00002  -0.00001   0.00001   1.94530
   A41        1.88439   0.00000   0.00001   0.00000   0.00000   1.88439
   A42        1.95435   0.00000  -0.00003   0.00002  -0.00002   1.95433
   A43        1.88321   0.00000  -0.00001   0.00001   0.00000   1.88321
   A44        1.90423   0.00000   0.00001  -0.00001   0.00000   1.90422
   A45        1.86931   0.00000   0.00003  -0.00001   0.00002   1.86933
   A46        1.89188   0.00000  -0.00003   0.00001  -0.00002   1.89186
   A47        1.81149   0.00000  -0.00005   0.00001  -0.00003   1.81145
   A48        1.94655   0.00000  -0.00004   0.00003  -0.00001   1.94654
   A49        1.96152   0.00000   0.00001   0.00004   0.00005   1.96157
   A50        1.97368   0.00000   0.00007  -0.00007   0.00000   1.97368
   A51        1.94742   0.00000  -0.00001   0.00000  -0.00001   1.94741
   A52        1.96715  -0.00001   0.00000  -0.00003  -0.00002   1.96712
   A53        1.91036   0.00000  -0.00001   0.00003   0.00002   1.91037
   A54        1.88885   0.00000   0.00000   0.00000   0.00001   1.88885
   A55        1.87506   0.00000   0.00000   0.00000   0.00000   1.87506
   A56        1.87124   0.00000   0.00001   0.00001   0.00001   1.87126
   A57        1.93242   0.00000   0.00002   0.00000   0.00002   1.93244
   A58        1.94765  -0.00001  -0.00002  -0.00001  -0.00003   1.94762
   A59        1.97297   0.00001   0.00008  -0.00003   0.00005   1.97302
   A60        1.88541   0.00000  -0.00007   0.00003  -0.00003   1.88538
   A61        1.85969   0.00000  -0.00001   0.00002   0.00001   1.85970
   A62        1.92281   0.00000   0.00002  -0.00001   0.00002   1.92283
   A63        1.87406   0.00000  -0.00001   0.00000  -0.00002   1.87404
   A64        1.97046   0.00000  -0.00009   0.00003  -0.00006   1.97040
   A65        1.97173   0.00000  -0.00003   0.00002  -0.00002   1.97172
   A66        1.84180   0.00000   0.00014  -0.00010   0.00004   1.84184
   A67        1.91612   0.00000  -0.00002   0.00002  -0.00001   1.91612
   A68        1.90980   0.00000   0.00002  -0.00001   0.00002   1.90981
   A69        1.84760   0.00000   0.00000   0.00003   0.00003   1.84764
   A70        2.01282   0.00000  -0.00002   0.00000  -0.00002   2.01280
   A71        2.13802   0.00000   0.00000  -0.00002  -0.00001   2.13801
   A72        2.13234   0.00000   0.00001   0.00002   0.00003   2.13238
   A73        2.03482   0.00000   0.00005   0.00001   0.00007   2.03488
   A74        1.91799   0.00000   0.00001   0.00001   0.00002   1.91801
   A75        3.07264   0.00000   0.00026  -0.00007   0.00019   3.07283
   A76        3.24468   0.00000   0.00020  -0.00013   0.00007   3.24476
    D1       -0.88503   0.00001   0.00037   0.00038   0.00075  -0.88428
    D2        1.34656   0.00000   0.00032   0.00034   0.00066   1.34722
    D3       -2.92262   0.00000   0.00037   0.00036   0.00073  -2.92189
    D4        1.29196   0.00000   0.00029   0.00038   0.00067   1.29263
    D5       -2.75964   0.00000   0.00024   0.00035   0.00058  -2.75906
    D6       -0.74563   0.00000   0.00029   0.00036   0.00065  -0.74498
    D7       -2.93609   0.00001   0.00039   0.00041   0.00080  -2.93529
    D8       -0.70450   0.00000   0.00034   0.00037   0.00071  -0.70379
    D9        1.30951   0.00000   0.00039   0.00038   0.00078   1.31028
   D10        2.41458   0.00000  -0.00115  -0.00029  -0.00144   2.41314
   D11       -0.77237   0.00000  -0.00110  -0.00026  -0.00136  -0.77373
   D12        0.19735  -0.00001  -0.00098  -0.00030  -0.00128   0.19607
   D13       -2.98960  -0.00001  -0.00093  -0.00027  -0.00121  -2.99081
   D14       -1.77872   0.00000  -0.00116  -0.00033  -0.00149  -1.78022
   D15        1.31751   0.00000  -0.00112  -0.00030  -0.00141   1.31610
   D16       -0.64908   0.00000   0.00166   0.00025   0.00191  -0.64717
   D17        1.36427   0.00001   0.00160   0.00032   0.00192   1.36619
   D18       -2.83339   0.00001   0.00140   0.00032   0.00172  -2.83167
   D19        1.60711   0.00000   0.00142   0.00020   0.00162   1.60873
   D20       -2.66273   0.00000   0.00137   0.00026   0.00163  -2.66110
   D21       -0.57721   0.00000   0.00116   0.00027   0.00143  -0.57578
   D22       -2.72461  -0.00001   0.00158   0.00024   0.00182  -2.72279
   D23       -0.71125   0.00000   0.00153   0.00030   0.00183  -0.70942
   D24        1.37426   0.00000   0.00132   0.00031   0.00163   1.37589
   D25       -0.93480   0.00000   0.00030   0.00047   0.00077  -0.93403
   D26       -3.01484   0.00000   0.00025   0.00041   0.00066  -3.01418
   D27        1.19024   0.00000   0.00025   0.00041   0.00066   1.19089
   D28        3.10371   0.00000   0.00034   0.00052   0.00086   3.10457
   D29        1.02367   0.00000   0.00029   0.00046   0.00075   1.02442
   D30       -1.05444   0.00000   0.00029   0.00045   0.00074  -1.05370
   D31        1.06016   0.00000   0.00028   0.00050   0.00078   1.06093
   D32       -1.01989   0.00000   0.00023   0.00044   0.00067  -1.01921
   D33       -3.09799   0.00000   0.00023   0.00044   0.00066  -3.09733
   D34        0.89951   0.00000   0.00022   0.00016   0.00038   0.89989
   D35       -1.21881   0.00000   0.00023   0.00017   0.00040  -1.21841
   D36        2.97545   0.00000   0.00024   0.00018   0.00041   2.97586
   D37       -3.14000   0.00000   0.00014   0.00013   0.00027  -3.13972
   D38        1.02487   0.00000   0.00014   0.00015   0.00029   1.02516
   D39       -1.06406   0.00000   0.00015   0.00015   0.00030  -1.06376
   D40       -1.08401   0.00000   0.00019   0.00015   0.00034  -1.08368
   D41        3.08085   0.00000   0.00019   0.00016   0.00035   3.08121
   D42        0.99192   0.00000   0.00020   0.00016   0.00037   0.99229
   D43       -3.08746   0.00000   0.00001  -0.00002  -0.00001  -3.08748
   D44        0.00888   0.00000   0.00006   0.00001   0.00007   0.00895
   D45        2.13963  -0.00001  -0.00099  -0.00071  -0.00170   2.13792
   D46       -1.28315  -0.00001  -0.00107  -0.00052  -0.00159  -1.28474
   D47       -0.02470  -0.00001  -0.00118  -0.00076  -0.00194  -0.02665
   D48        2.83571   0.00000  -0.00126  -0.00058  -0.00184   2.83387
   D49       -2.04854  -0.00001  -0.00110  -0.00067  -0.00177  -2.05031
   D50        0.81187   0.00000  -0.00117  -0.00049  -0.00166   0.81021
   D51        2.19955   0.00000  -0.00078  -0.00092  -0.00170   2.19785
   D52        0.07748   0.00000  -0.00094  -0.00100  -0.00194   0.07554
   D53       -1.96289   0.00000  -0.00100  -0.00088  -0.00188  -1.96477
   D54        3.01998   0.00000  -0.00006   0.00021   0.00016   3.02014
   D55        0.83271   0.00000   0.00008   0.00015   0.00022   0.83293
   D56       -1.17799   0.00000   0.00001   0.00016   0.00017  -1.17782
   D57       -0.22470   0.00000  -0.00026   0.00034   0.00008  -0.22462
   D58       -2.41198   0.00000  -0.00013   0.00028   0.00015  -2.41183
   D59        1.86051   0.00000  -0.00020   0.00029   0.00010   1.86061
   D60        0.94509   0.00000  -0.00043   0.00046   0.00002   0.94511
   D61       -1.24219   0.00000  -0.00030   0.00039   0.00009  -1.24210
   D62        3.03030   0.00000  -0.00037   0.00041   0.00004   3.03034
   D63        0.09317   0.00000   0.00018  -0.00022  -0.00004   0.09314
   D64       -2.75210   0.00000   0.00030  -0.00044  -0.00013  -2.75223
   D65       -1.07844   0.00000  -0.00006   0.00008   0.00002  -1.07843
   D66        3.13744   0.00000  -0.00002   0.00006   0.00004   3.13748
   D67        0.90003   0.00000  -0.00009   0.00010   0.00001   0.90004
   D68        3.08438   0.00000  -0.00006   0.00008   0.00002   3.08439
   D69        1.01707   0.00000  -0.00002   0.00005   0.00004   1.01711
   D70       -1.22033   0.00000  -0.00009   0.00010   0.00001  -1.22032
   D71        1.00089   0.00000  -0.00004   0.00006   0.00003   1.00092
   D72       -1.06641   0.00000   0.00001   0.00004   0.00005  -1.06636
   D73        2.97936   0.00000  -0.00007   0.00009   0.00002   2.97939
   D74       -3.13166   0.00000   0.00055  -0.00006   0.00049  -3.13117
   D75        1.02206   0.00000   0.00055  -0.00005   0.00050   1.02257
   D76       -1.05862   0.00000   0.00054  -0.00005   0.00049  -1.05813
   D77       -1.07791   0.00000   0.00055  -0.00006   0.00049  -1.07742
   D78        3.07581   0.00000   0.00055  -0.00004   0.00051   3.07632
   D79        0.99513   0.00000   0.00054  -0.00005   0.00049   0.99562
   D80        1.15298   0.00000   0.00059  -0.00004   0.00055   1.15353
   D81       -0.97649   0.00000   0.00059  -0.00003   0.00056  -0.97592
   D82       -3.05717   0.00000   0.00058  -0.00003   0.00055  -3.05662
   D83       -0.90962   0.00000  -0.00029   0.00011  -0.00018  -0.90980
   D84       -3.00552   0.00000  -0.00032   0.00011  -0.00021  -3.00573
   D85        1.20656   0.00000  -0.00031   0.00011  -0.00020   1.20636
   D86       -2.92337   0.00000  -0.00030   0.00010  -0.00020  -2.92358
   D87        1.26391   0.00000  -0.00034   0.00011  -0.00023   1.26368
   D88       -0.80720   0.00000  -0.00033   0.00011  -0.00022  -0.80742
   D89        1.13676   0.00000  -0.00032   0.00009  -0.00023   1.13653
   D90       -0.95914   0.00000  -0.00035   0.00009  -0.00026  -0.95940
   D91       -3.03024   0.00000  -0.00035   0.00010  -0.00025  -3.03049
   D92        3.12571   0.00000  -0.00007  -0.00002  -0.00010   3.12562
   D93       -0.01376   0.00000  -0.00011   0.00000  -0.00011  -0.01387
   D94       -1.86604   0.00000   0.00020  -0.00037  -0.00017  -1.86621
   D95        0.35102   0.00000   0.00007  -0.00030  -0.00024   0.35078
   D96        2.37164   0.00000   0.00007  -0.00026  -0.00019   2.37145
   D97        0.29527   0.00000   0.00028  -0.00040  -0.00012   0.29516
   D98        2.51233   0.00000   0.00015  -0.00034  -0.00019   2.51214
   D99       -1.75024   0.00000   0.00015  -0.00029  -0.00014  -1.75038
   D100       2.32285   0.00000   0.00028  -0.00040  -0.00012   2.32273
   D101      -1.74328   0.00000   0.00014  -0.00033  -0.00019  -1.74347
   D102       0.27734   0.00000   0.00015  -0.00029  -0.00014   0.27720
   D103      -1.23893   0.00000  -0.00019   0.00025   0.00006  -1.23886
   D104       1.90056  -0.00001  -0.00015   0.00022   0.00007   1.90063
   D105       2.89872   0.00000  -0.00021   0.00027   0.00006   2.89878
   D106      -0.24498   0.00000  -0.00017   0.00024   0.00007  -0.24491
   D107       0.83876   0.00000  -0.00023   0.00027   0.00004   0.83880
   D108      -2.30495   0.00000  -0.00019   0.00024   0.00005  -2.30489
   D109      -3.07918  -0.00001  -0.00003   0.00002  -0.00001  -3.07919
   D110       0.06467   0.00000  -0.00007   0.00005  -0.00002   0.06465
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.007636     0.001800     NO 
 RMS     Displacement     0.001388     0.001200     NO 
 Predicted change in Energy=-5.823822D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 05:53:17 2021, MaxMem=  4294967296 cpu:        81.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.679843   -0.084488   -0.386651
      2          6           0       -3.829928   -1.052365   -0.733904
      3          6           0       -3.671335   -2.422019   -0.080834
      4          1           0       -2.707516   -2.879102   -0.289542
      5          1           0       -4.431258   -3.097886   -0.458382
      6          1           0       -3.790274   -2.361502    0.997074
      7          6           0       -5.209514   -0.459761   -0.466746
      8          1           0       -5.316911    0.514061   -0.935605
      9          1           0       -5.404263   -0.351617    0.593153
     10          1           0       -5.968136   -1.114623   -0.883656
     11          6           0       -2.349590    0.061441    1.084993
     12          8           0       -1.218848    0.110194    1.503183
     13          7           0       -1.431235   -0.420035   -1.097052
     14          1           0       -1.337533   -1.423124   -1.160122
     15          1           0       -1.500712   -0.087515   -2.046704
     16         29           0        0.224299    0.441853   -0.254828
     17          1           0        3.430268   -2.402760   -0.848477
     18          1           0        5.173448   -2.122210    0.887693
     19          1           0        5.470888   -0.481531    0.328738
     20          6           0        5.109129   -1.459015    0.030587
     21          6           0        3.690129   -1.397843   -0.521694
     22          1           0        3.857381    0.558711   -1.454524
     23          6           0        3.596750   -0.462276   -1.722105
     24          1           0        2.608213   -0.453817   -2.170993
     25          8           0        3.734611    0.654939    1.759659
     26          6           0        2.644499   -1.084594    0.574034
     27          1           0        5.773191   -1.840148   -0.738062
     28          7           0        1.268525   -1.318649    0.094429
     29          6           0        2.696655    0.344230    1.047574
     30          8           0        1.825228    1.148446    0.777059
     31          1           0        3.707832    1.581902    2.013621
     32          1           0        4.294002   -0.785715   -2.487304
     33         17           0       -0.331906    2.498522   -1.050121
     34          1           0       -3.746370   -1.181994   -1.811036
     35          1           0       -2.960008    0.916144   -0.704545
     36          8           0       -3.396907    0.183902    1.859054
     37          1           0       -3.117529    0.320345    2.767715
     38          1           0        2.854974   -1.716989    1.429207
     39          1           0        1.285722   -1.931502   -0.706265
     40          1           0        0.744069   -1.807529    0.804792
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542746   0.000000
     3  C    2.557466   1.525648   0.000000
     4  H    2.796437   2.189573   1.086936   0.000000
     5  H    3.486139   2.149805   1.084814   1.745754   0.000000
     6  H    2.886614   2.170645   1.086138   1.759447   1.752562
     7  C    2.558609   1.525061   2.522970   3.484911   2.750537
     8  H    2.759301   2.169215   3.472625   4.328960   3.749438
     9  H    2.907549   2.175009   2.782780   3.799971   3.097492
    10  H    3.481532   2.144350   2.762083   3.754730   2.544835
    11  C    1.515288   2.596219   3.045281   3.265616   4.086158
    12  O    2.396639   3.629579   3.864700   3.790236   4.945613
    13  N    1.475223   2.507079   3.171543   2.885823   4.071721
    14  H    2.047437   2.555612   2.758493   2.180513   3.587255
    15  H    2.036207   2.842469   3.745151   3.512400   4.491458
    16  Cu   2.954396   4.347293   4.838181   4.430066   5.851956
    17  H    6.551422   7.385604   7.142998   6.181562   7.901833
    18  H    8.212822   9.210588   8.902703   8.004272   9.747524
    19  H    8.191694   9.378712   9.354864   8.544994  10.272164
    20  C    7.920322   8.980899   8.833818   7.951043   9.692470
    21  C    6.505358   7.530979   7.445431   6.570988   8.297655
    22  H    6.655025   7.887305   8.212998   7.501575   9.113975
    23  C    6.428202   7.515337   7.704506   6.901960   8.543555
    24  H    5.593194   6.623680   6.904730   6.138309   7.712216
    25  O    6.804309   8.145857   8.228190   7.628215   9.256608
    26  C    5.501976   6.605296   6.489015   5.710524   7.428698
    27  H    8.640580   9.635378   9.485230   8.555875  10.285470
    28  N    4.164637   5.172162   5.064618   4.288514   5.996566
    29  C    5.580997   6.907997   7.033970   6.432948   8.057493
    30  O    4.813524   6.253589   6.610326   6.156667   7.661675
    31  H    7.024284   8.444293   8.652759   8.146276   9.708553
    32  H    7.317033   8.315272   8.480282   7.631100   9.251638
    33  Cl   3.553160   4.994492   6.025199   5.927972   6.962372
    34  H    2.090663   1.088117   2.129998   2.504863   2.443233
    35  H    1.086653   2.152360   3.469631   3.826209   4.282244
    36  O    2.372637   2.905047   3.260261   3.804434   4.148557
    37  H    3.210215   3.827947   3.992680   4.444253   4.880357
    38  H    6.049512   7.057527   6.735725   5.936826   7.652388
    39  H    4.386265   5.190715   5.020377   4.125234   5.840013
    40  H    4.013923   4.884598   4.545076   3.776145   5.481298
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788123   0.000000
     8  H    3.786124   1.086137   0.000000
     9  H    2.609167   1.083055   1.759014   0.000000
    10  H    3.136071   1.085433   1.754823   1.755304   0.000000
    11  C    2.820275   3.295256   3.618380   3.121467   4.283991
    12  O    3.602452   4.486745   4.785908   4.308030   5.454623
    13  N    3.704014   3.830699   3.999635   4.318151   4.594721
    14  H    3.398527   4.049824   4.431540   4.556358   4.649096
    15  H    4.435955   4.048463   4.019927   4.719779   4.729219
    16  Cu   5.053993   5.512181   5.583340   5.747120   6.415941
    17  H    7.452784   8.863792   9.221095   9.183378   9.486335
    18  H    8.967582  10.602082  10.969138  10.728920  11.326421
    19  H    9.473652  10.710007  10.907171  10.879141  11.520502
    20  C    8.997108  10.378837  10.654993  10.586512  11.120263
    21  C    7.693615   8.949115   9.217021   9.222009   9.669194
    22  H    8.545444   9.177232   9.189065   9.528890   9.983323
    23  C    8.097475   8.895291   9.001398   9.294671   9.623700
    24  H    7.390300   8.001334   8.079020   8.476481   8.697566
    25  O    8.142747   9.284223   9.445335   9.267843  10.210865
    26  C    6.573869   7.947273   8.259465   8.082091   8.735173
    27  H    9.733569  11.072438  11.338946  11.354442  11.764623
    28  N    5.243449   6.558780   6.912870   6.760916   7.305309
    29  C    7.028782   8.089936   8.257063   8.143438   8.996472
    30  O    6.625859   7.322635   7.371962   7.385768   8.283477
    31  H    8.532608   9.478379   9.554278   9.422660  10.454177
    32  H    8.943127   9.721405   9.821753  10.184990  10.391889
    33  Cl   6.306437   5.734355   5.366701   6.045863   6.696986
    34  H    3.046088   2.114126   2.471757   3.036159   2.408489
    35  H    3.785210   2.647630   2.402094   3.043949   3.633859
    36  O    2.716032   3.018144   3.406691   2.432851   3.977417
    37  H    3.283299   3.930229   4.311541   3.226361   4.849495
    38  H    6.690400   8.379214   8.794864   8.412980   9.141086
    39  H    5.371406   6.664194   7.044724   6.995744   7.301864
    40  H    4.572102   6.235257   6.719690   6.321903   6.955909
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206581   0.000000
    13  N    2.415887   2.662231   0.000000
    14  H    2.875541   3.075443   1.009428   0.000000
    15  H    3.248124   3.566544   1.008581   1.611368   0.000000
    16  Cu   2.926557   2.298537   2.047678   2.595576   2.542973
    17  H    6.573991   5.784421   5.256159   4.877370   5.577694
    18  H    7.836029   6.798817   7.103411   6.861133   7.569351
    19  H    7.875698   6.817773   7.048118   7.032631   7.375715
    20  C    7.684793   6.683880   6.717695   6.555802   7.063013
    21  C    6.417878   5.520177   5.245523   5.068098   5.566636
    22  H    6.724799   5.892139   5.390287   5.567897   5.429314
    23  C    6.596441   5.824104   5.066864   5.058280   5.121516
    24  H    5.953717   5.335173   4.179908   4.186923   4.127091
    25  O    6.150196   4.989918   6.000194   6.210484   6.515231
    26  C    5.149310   4.149251   4.454860   4.356430   5.004519
    27  H    8.539270   7.597080   7.351827   7.135436   7.595652
    28  N    3.997077   3.195811   3.084775   2.894193   3.710635
    29  C    5.054301   3.948863   4.714128   4.926676   5.232480
    30  O    4.324987   3.297215   4.071484   4.513170   4.534657
    31  H    6.313994   5.167074   6.331987   6.675219   6.811910
    32  H    7.590540   6.864267   5.902954   5.820815   5.853231
    33  Cl   3.816952   3.606957   3.119087   4.050024   3.007802
    34  H    3.447333   4.363733   2.539725   2.506856   2.509263
    35  H    2.074988   2.924937   2.067990   2.883080   2.222221
    36  O    1.308068   2.208171   3.600996   3.992366   4.350193
    37  H    1.867703   2.290893   4.281141   4.651449   5.095005
    38  H    5.510788   4.465434   5.141562   4.936405   5.805957
    39  H    4.516184   3.914468   3.133545   2.710332   3.600177
    40  H    3.625229   2.831688   3.205323   2.888204   4.016033
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.326948   0.000000
    18  H    5.689802   2.476221   0.000000
    19  H    5.359093   3.039915   1.758615   0.000000
    20  C    5.249412   2.117070   1.085631   1.084084   0.000000
    21  C    3.932896   1.088198   2.170557   2.175767   1.523916
    22  H    3.827821   3.052872   3.795438   2.620216   2.800651
    23  C    3.787317   2.134577   3.471657   2.778258   2.520458
    24  H    3.186998   2.494634   4.326607   3.800570   3.480225
    25  O    4.052882   4.030449   3.247019   2.520667   3.057416
    26  C    2.978996   2.092495   2.751475   2.900402   2.551457
    27  H    6.019239   2.412055   1.755657   1.753650   1.084925
    28  N    2.076476   2.595670   4.064899   4.291331   3.843699
    29  C    2.796127   3.417478   3.499056   2.982445   3.178992
    30  O    2.031511   4.222509   4.681880   4.018538   4.259117
    31  H    4.310519   4.913876   4.139588   3.194519   3.891431
    32  H    4.801391   2.458988   3.735003   3.067194   2.730850
    33  Cl   2.274147   6.182005   7.444139   6.667412   6.814315
    34  H    4.563428   7.343087   9.366445   9.488262   9.049209
    35  H    3.250693   7.202185   8.827226   8.608204   8.443505
    36  O    4.200973   7.786647   8.928196   9.023440   8.854103
    37  H    4.507587   7.960264   8.845386   8.963957   8.850757
    38  H    3.796975   2.447262   2.415112   3.095222   2.665315
    39  H    2.638792   2.200315   4.206125   4.548545   3.922326
    40  H    2.540211   3.209871   4.441317   4.932314   4.446865
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173993   0.000000
    23  C    1.524792   1.087172   0.000000
    24  H    2.186759   1.760387   1.085715   0.000000
    25  O    3.069277   3.217966   3.659215   4.236524   0.000000
    26  C    1.546638   2.878643   2.562483   2.816802   2.370659
    27  H    2.140467   3.152486   2.757493   3.740627   4.076749
    28  N    2.500009   3.553296   3.074703   2.770349   3.570661
    29  C    2.546450   2.766548   3.021878   3.317209   1.296517
    30  O    3.412945   3.075288   3.461002   3.445479   2.203359
    31  H    3.912418   3.619021   4.259889   4.781664   0.961496
    32  H    2.145457   1.750643   1.084575   1.747024   4.519414
    33  Cl   5.624736   4.634278   4.965100   4.314738   5.275435
    34  H    7.550530   7.808597   7.378842   6.406288   8.490539
    35  H    7.043599   6.867825   6.776912   5.918813   7.138518
    36  O    7.641725   7.984046   7.883748   7.260127   7.147748
    37  H    7.753488   8.156807   8.114956   7.600940   6.933971
    38  H    2.146009   3.807826   3.472075   3.823341   2.551274
    39  H    2.469824   3.657114   2.920856   2.465352   4.332149
    40  H    3.256790   4.516228   4.041374   3.763359   3.989844
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475798   0.000000
    28  N    1.475841   4.610533   0.000000
    29  C    1.506154   4.174336   2.390232   0.000000
    30  O    2.387235   5.178194   2.619630   1.216275   0.000000
    31  H    3.211431   4.852617   4.248143   1.867501   2.293723
    32  H    3.490270   2.521840   4.012839   4.040255   4.526797
    33  Cl   4.933111   7.496242   4.294434   4.267725   3.132813
    34  H    6.822115   9.602420   5.366436   7.212044   6.570532
    35  H    6.086724   9.157894   4.849036   5.949356   5.014738
    36  O    6.305470   9.743331   5.209398   6.149448   5.419572
    37  H    6.323531   9.798117   5.391681   6.063348   5.392524
    38  H    1.084225   3.637062   2.111191   2.102221   3.113903
    39  H    2.050047   4.488511   1.008462   3.200881   3.460837
    40  H    2.046343   5.260564   1.009294   2.915751   3.147612
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.119329   0.000000
    33  Cl   5.152299   5.852413   0.000000
    34  H    8.822259   8.078487   5.077770   0.000000
    35  H    7.231304   7.661280   3.087112   2.498974   0.000000
    36  O    7.242625   8.887130   4.818195   3.931585   2.701685
    37  H    6.981815   9.152562   5.203847   4.859776   3.526525
    38  H    3.457107   4.275177   5.837277   7.373136   6.730550
    39  H    5.060475   3.678950   4.728643   5.206172   5.112271
    40  H    4.661910   4.948134   4.810457   5.234299   4.839078
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960381   0.000000
    38  H    6.548601   6.450823   0.000000
    39  H    5.743067   6.043837   2.658723   0.000000
    40  H    4.714334   4.826266   2.203182   1.609986   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.20D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.720524    0.001444   -0.355650
      2          6           0       -3.882187   -0.951585   -0.705421
      3          6           0       -3.724679   -2.334513   -0.080678
      4          1           0       -2.767112   -2.794252   -0.311191
      5          1           0       -4.494523   -2.997738   -0.460539
      6          1           0       -3.828556   -2.293726    0.999712
      7          6           0       -5.253699   -0.354564   -0.408212
      8          1           0       -5.360387    0.628745   -0.857003
      9          1           0       -5.433277   -0.265287    0.656114
     10          1           0       -6.022624   -0.996046   -0.827043
     11          6           0       -2.369307    0.116983    1.113838
     12          8           0       -1.232677    0.149860    1.517360
     13          7           0       -1.484121   -0.329209   -1.089312
     14          1           0       -1.398548   -1.331543   -1.172673
     15          1           0       -1.564053    0.021831   -2.031447
     16         29           0        0.188874    0.504887   -0.253634
     17          1           0        3.365821   -2.350205   -0.944959
     18          1           0        5.134358   -2.114979    0.772195
     19          1           0        5.436066   -0.466060    0.240438
     20          6           0        5.063232   -1.435133   -0.071217
     21          6           0        3.637356   -1.353538   -0.602763
     22          1           0        3.806113    0.619227   -1.500519
     23          6           0        3.534492   -0.394629   -1.783823
     24          1           0        2.540049   -0.370714   -2.218896
     25          8           0        3.727617    0.655020    1.716291
     26          6           0        2.608969   -1.053942    0.512920
     27          1           0        5.714037   -1.806172   -0.855975
     28          7           0        1.224963   -1.269200    0.047842
     29          6           0        2.677883    0.365196    1.012716
     30          8           0        1.808716    1.180487    0.769457
     31          1           0        3.710996    1.577138    1.988130
     32          1           0        4.218949   -0.708283   -2.564492
     33         17           0       -0.363153    2.580177   -1.002089
     34          1           0       -3.814177   -1.061236   -1.785861
     35          1           0       -2.997718    1.009886   -0.650644
     36          8           0       -3.405122    0.231975    1.904348
     37          1           0       -3.112473    0.349117    2.811523
     38          1           0        2.826431   -1.703979    1.352984
     39          1           0        1.226868   -1.866783   -0.764492
     40          1           0        0.706656   -1.767859    0.755919
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6086001      0.1783395      0.1684811
 Leave Link  202 at Wed Aug  4 05:53:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.7062119657 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    368.505 Ang**2
 GePol: Cavity volume                                =    401.033 Ang**3
 Leave Link  301 at Wed Aug  4 05:53:17 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.50D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 05:53:20 2021, MaxMem=  4294967296 cpu:        32.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 05:53:20 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000429    0.000003    0.000000 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Wed Aug  4 05:53:25 2021, MaxMem=  4294967296 cpu:        60.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2735.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.97D-15 for   2379   1934.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2735.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.12D-11 for   2492   2452.
 E= -2905.10409052009    
 DIIS: error= 3.50D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10409052009     IErMin= 1 ErrMin= 3.50D-05
 ErrMax= 3.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=7.85D-03              OVMax= 3.73D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.15D-05    CP:  1.00D+00
 E= -2905.10409494243     Delta-E=       -0.000004422334 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10409494243     IErMin= 2 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=1.04D-03 DE=-4.42D-06 OVMax= 9.76D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.00D+00  1.07D+00
 E= -2905.10409507669     Delta-E=       -0.000000134260 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10409507669     IErMin= 3 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 3.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-01 0.502D+00 0.560D+00
 Coeff:     -0.622D-01 0.502D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.81D-04 DE=-1.34D-07 OVMax= 3.35D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00  1.06D+00  8.10D-01
 E= -2905.10409510741     Delta-E=       -0.000000030720 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10409510741     IErMin= 4 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-02-0.258D-01 0.184D+00 0.845D+00
 Coeff:     -0.256D-02-0.258D-01 0.184D+00 0.845D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=4.97D-05 DE=-3.07D-08 OVMax= 4.36D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.00D+00  1.06D+00  8.51D-01  1.02D+00
 E= -2905.10409511290     Delta-E=       -0.000000005496 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10409511290     IErMin= 5 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-02-0.519D-01 0.544D-01 0.444D+00 0.550D+00
 Coeff:      0.329D-02-0.519D-01 0.544D-01 0.444D+00 0.550D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=2.34D-05 DE=-5.50D-09 OVMax= 2.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.06D+00  8.69D-01  1.01D+00  9.09D-01
 E= -2905.10409511553     Delta-E=       -0.000000002627 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10409511553     IErMin= 6 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.152D-02-0.409D-01-0.157D+00 0.836D-01 0.112D+01
 Coeff:      0.115D-02-0.152D-02-0.409D-01-0.157D+00 0.836D-01 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.39D-05 DE=-2.63D-09 OVMax= 5.07D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.06D+00  8.79D-01  1.02D+00  9.87D-01
                    CP:  1.25D+00
 E= -2905.10409511912     Delta-E=       -0.000000003587 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10409511912     IErMin= 7 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-02 0.461D-01-0.778D-01-0.507D+00-0.461D+00 0.750D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.214D-02 0.461D-01-0.778D-01-0.507D+00-0.461D+00 0.750D+00
 Coeff:      0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=3.23D-05 DE=-3.59D-09 OVMax= 8.94D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.06D+00  8.74D-01  1.04D+00  1.20D+00
                    CP:  1.45D+00  2.35D+00
 E= -2905.10409512433     Delta-E=       -0.000000005212 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10409512433     IErMin= 8 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-02 0.485D-01-0.185D-01-0.273D+00-0.567D+00-0.841D+00
 Coeff-Com:  0.114D+01 0.152D+01
 Coeff:     -0.377D-02 0.485D-01-0.185D-01-0.273D+00-0.567D+00-0.841D+00
 Coeff:      0.114D+01 0.152D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=4.81D-05 DE=-5.21D-09 OVMax= 1.70D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.06D+00  8.60D-01  1.07D+00  1.38D+00
                    CP:  2.27D+00  3.00D+00  2.80D+00
 E= -2905.10409513025     Delta-E=       -0.000000005924 Rises=F Damp=F
 DIIS: error= 7.45D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10409513025     IErMin= 9 ErrMin= 7.45D-07
 ErrMax= 7.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-03-0.423D-02 0.285D-01 0.130D+00 0.241D-01-0.651D+00
 Coeff-Com: -0.136D+00 0.479D+00 0.113D+01
 Coeff:     -0.308D-03-0.423D-02 0.285D-01 0.130D+00 0.241D-01-0.651D+00
 Coeff:     -0.136D+00 0.479D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.90D-05 DE=-5.92D-09 OVMax= 9.04D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.06D+00  8.57D-01  1.11D+00  1.35D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2905.10409513132     Delta-E=       -0.000000001069 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10409513132     IErMin=10 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 2.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-03-0.965D-02 0.128D-01 0.883D-01 0.994D-01-0.746D-01
 Coeff-Com: -0.245D+00-0.815D-01 0.382D+00 0.827D+00
 Coeff:      0.519D-03-0.965D-02 0.128D-01 0.883D-01 0.994D-01-0.746D-01
 Coeff:     -0.245D+00-0.815D-01 0.382D+00 0.827D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.57D-08 MaxDP=1.39D-05 DE=-1.07D-09 OVMax= 1.69D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.56D-08    CP:  1.00D+00  1.06D+00  8.56D-01  1.11D+00  1.33D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  1.98D+00  1.32D+00
 E= -2905.10409513142     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10409513142     IErMin=11 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.226D-02 0.349D-03 0.955D-02 0.240D-01 0.561D-01
 Coeff-Com: -0.534D-01-0.771D-01-0.282D-01 0.235D+00 0.836D+00
 Coeff:      0.183D-03-0.226D-02 0.349D-03 0.955D-02 0.240D-01 0.561D-01
 Coeff:     -0.534D-01-0.771D-01-0.282D-01 0.235D+00 0.836D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=5.33D-06 DE=-9.64D-11 OVMax= 2.31D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.06D+00  8.55D-01  1.12D+00  1.33D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  2.02D+00  1.40D+00
                    CP:  1.20D+00
 E= -2905.10409513144     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10409513144     IErMin=12 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-04 0.122D-02-0.251D-02-0.151D-01-0.120D-01 0.335D-01
 Coeff-Com:  0.356D-01-0.125D-01-0.895D-01-0.884D-01 0.305D+00 0.844D+00
 Coeff:     -0.433D-04 0.122D-02-0.251D-02-0.151D-01-0.120D-01 0.335D-01
 Coeff:      0.356D-01-0.125D-01-0.895D-01-0.884D-01 0.305D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.27D-09 MaxDP=1.21D-06 DE=-2.46D-11 OVMax= 8.04D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.62D-09    CP:  1.00D+00  1.06D+00  8.55D-01  1.12D+00  1.34D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  2.03D+00  1.42D+00
                    CP:  1.35D+00  1.33D+00
 E= -2905.10409513140     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 5.16D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10409513144     IErMin=13 ErrMin= 5.16D-08
 ErrMax= 5.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-04 0.889D-03-0.411D-03-0.507D-02-0.950D-02-0.142D-01
 Coeff-Com:  0.231D-01 0.222D-01-0.247D-02-0.846D-01-0.219D+00 0.106D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.645D-04 0.889D-03-0.411D-03-0.507D-02-0.950D-02-0.142D-01
 Coeff:      0.231D-01 0.222D-01-0.247D-02-0.846D-01-0.219D+00 0.106D+00
 Coeff:      0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.81D-09 MaxDP=6.81D-07 DE= 4.18D-11 OVMax= 1.02D-06

 Error on total polarization charges =  0.01649
 SCF Done:  E(UBHandHLYP) =  -2905.10409513     A.U. after   13 cycles
            NFock= 13  Conv=0.58D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900700780019D+03 PE=-1.120576952582D+04 EE= 3.234258438709D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 05:59:57 2021, MaxMem=  4294967296 cpu:      6129.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12080754D+03


 **** Warning!!: The largest beta MO coefficient is  0.11950867D+03

 Leave Link  801 at Wed Aug  4 05:59:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 06:00:01 2021, MaxMem=  4294967296 cpu:        46.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 06:00:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 06:14:36 2021, MaxMem=  4294967296 cpu:     13940.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.51D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 4.94D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.16D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-05 5.52D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-07 4.43D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.52D-09 3.46D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-11 2.98D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.91D-15 5.62D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.95D-16 1.80D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D-14 9.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 07:41:49 2021, MaxMem=  4294967296 cpu:     83488.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Wed Aug  4 07:42:08 2021, MaxMem=  4294967296 cpu:       306.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 07:42:08 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 07:52:07 2021, MaxMem=  4294967296 cpu:      9560.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.10242456D-01-4.49166395D+00 6.82477268D-01
 Polarizability= 2.40051499D+02-5.67689470D+00 2.10755717D+02
                 7.52349583D+00-1.77112312D+00 1.99461282D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000883    0.000000120   -0.000002785
      2        6          -0.000000230   -0.000001754    0.000001794
      3        6          -0.000001555   -0.000000912    0.000007498
      4        1          -0.000000855    0.000000676    0.000008643
      5        1          -0.000000663   -0.000000306    0.000009177
      6        1           0.000000019    0.000004759    0.000006826
      7        6          -0.000000095   -0.000000138   -0.000000091
      8        1           0.000000092   -0.000001737   -0.000003368
      9        1           0.000000193    0.000003539   -0.000000263
     10        1          -0.000000142   -0.000001487    0.000002589
     11        6          -0.000000025    0.000005063   -0.000002453
     12        8           0.000001007    0.000004454   -0.000003395
     13        7          -0.000001118   -0.000002665   -0.000001513
     14        1           0.000001658   -0.000002580    0.000001274
     15        1          -0.000000329   -0.000005810   -0.000001710
     16       29           0.000001664    0.000001977   -0.000004725
     17        1          -0.000000645   -0.000002904    0.000005513
     18        1          -0.000000167    0.000002456    0.000004325
     19        1          -0.000000110    0.000000825   -0.000001460
     20        6          -0.000000263   -0.000000507    0.000001936
     21        6          -0.000000289   -0.000002194    0.000002002
     22        1           0.000000480   -0.000006309   -0.000005364
     23        6          -0.000000439   -0.000007069   -0.000001383
     24        1          -0.000000674   -0.000008268   -0.000000083
     25        8           0.000000290    0.000005150   -0.000005093
     26        6          -0.000000371    0.000001597    0.000000838
     27        1          -0.000000410   -0.000003272    0.000003265
     28        7           0.000000982   -0.000001750    0.000002718
     29        6          -0.000000216    0.000003833   -0.000003417
     30        8          -0.000000803    0.000003531   -0.000005893
     31        1           0.000001319    0.000007341   -0.000008539
     32        1          -0.000000380   -0.000009201   -0.000000295
     33       17           0.000000350   -0.000002770   -0.000011900
     34        1           0.000000018   -0.000005344    0.000002888
     35        1           0.000000305   -0.000001776   -0.000004690
     36        8           0.000001051    0.000007326   -0.000002291
     37        1           0.000000544    0.000011149   -0.000003246
     38        1           0.000000424    0.000004265    0.000003336
     39        1           0.000000294   -0.000001240    0.000004288
     40        1          -0.000000027    0.000001934    0.000005043
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011900 RMS     0.000003678
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 07:52:08 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004965 RMS     0.000000905
 Search for a local minimum.
 Step number  18 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90517D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.36D-07 DEPred=-5.82D-08 R=-1.09D+01
 Trust test=-1.09D+01 RLast= 9.01D-03 DXMaxT set to 6.97D-02
 ITU= -1 -1  1  0  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00109   0.00138   0.00193   0.00237   0.00250
     Eigenvalues ---    0.00260   0.00275   0.00359   0.00378   0.00520
     Eigenvalues ---    0.00711   0.01037   0.01410   0.01841   0.01991
     Eigenvalues ---    0.02051   0.02444   0.02900   0.03196   0.03645
     Eigenvalues ---    0.03736   0.03876   0.03879   0.04132   0.04403
     Eigenvalues ---    0.04522   0.04569   0.04579   0.04628   0.04726
     Eigenvalues ---    0.04749   0.04800   0.04813   0.04848   0.04885
     Eigenvalues ---    0.04899   0.04997   0.05021   0.05064   0.05249
     Eigenvalues ---    0.05602   0.05713   0.05898   0.05988   0.06172
     Eigenvalues ---    0.06360   0.07289   0.08528   0.09552   0.10266
     Eigenvalues ---    0.11239   0.12637   0.12729   0.12969   0.13092
     Eigenvalues ---    0.13487   0.13502   0.13996   0.14223   0.14727
     Eigenvalues ---    0.15234   0.15304   0.15530   0.15625   0.16092
     Eigenvalues ---    0.16122   0.16984   0.17207   0.19143   0.19575
     Eigenvalues ---    0.19726   0.20569   0.20682   0.21321   0.25040
     Eigenvalues ---    0.25480   0.26270   0.27288   0.27943   0.30504
     Eigenvalues ---    0.30509   0.31410   0.31635   0.32150   0.34052
     Eigenvalues ---    0.34314   0.34857   0.34924   0.34993   0.35067
     Eigenvalues ---    0.35174   0.35273   0.35299   0.35462   0.35490
     Eigenvalues ---    0.35727   0.35747   0.36154   0.36184   0.36248
     Eigenvalues ---    0.36312   0.36546   0.38519   0.46973   0.47052
     Eigenvalues ---    0.47430   0.47475   0.48406   0.50352   0.55035
     Eigenvalues ---    0.55070   0.70728   0.80974   0.89017
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-5.53165217D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.48D-05 SmlDif=  1.00D-05
 RMS Error=  0.5327468045D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.24992   -0.24518   -0.00615    0.00103    0.00037
 Iteration  1 RMS(Cart)=  0.00036463 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 2.09D-03 DCOld= 1.00D+10 DXMaxT= 6.97D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91537   0.00000   0.00002   0.00000   0.00002   2.91539
    R2        2.86348   0.00000   0.00000   0.00000  -0.00001   2.86347
    R3        2.78777   0.00000   0.00001   0.00000   0.00001   2.78778
    R4        2.05348   0.00000   0.00000   0.00000  -0.00001   2.05347
    R5        2.88306   0.00000   0.00000   0.00000   0.00001   2.88306
    R6        2.88195   0.00000   0.00000   0.00000   0.00000   2.88194
    R7        2.05624   0.00000   0.00000   0.00000   0.00000   2.05624
    R8        2.05401   0.00000   0.00000   0.00000   0.00000   2.05401
    R9        2.05000   0.00000   0.00000   0.00000   0.00000   2.05000
   R10        2.05250   0.00000   0.00000   0.00000   0.00000   2.05251
   R11        2.05250   0.00000   0.00000   0.00000   0.00000   2.05250
   R12        2.04668   0.00000   0.00000   0.00000   0.00000   2.04668
   R13        2.05117   0.00000   0.00000   0.00000   0.00000   2.05117
   R14        2.28011   0.00000   0.00000   0.00000   0.00000   2.28011
   R15        2.47189   0.00000   0.00000   0.00000   0.00000   2.47189
   R16        1.90754   0.00000   0.00000   0.00000   0.00000   1.90754
   R17        1.90594   0.00000   0.00000   0.00000   0.00000   1.90594
   R18        3.86955   0.00000   0.00004   0.00000   0.00004   3.86959
   R19        3.92397   0.00000   0.00011   0.00000   0.00010   3.92407
   R20        3.83900   0.00000  -0.00004   0.00000  -0.00004   3.83896
   R21        4.29751   0.00000   0.00002   0.00000   0.00002   4.29753
   R22        2.05640   0.00000   0.00000   0.00000   0.00000   2.05639
   R23        2.05154   0.00000   0.00000   0.00000   0.00000   2.05154
   R24        2.04862   0.00000   0.00000   0.00000   0.00000   2.04862
   R25        2.87978   0.00000   0.00000   0.00000   0.00000   2.87978
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.88144   0.00000   0.00000   0.00000   0.00000   2.88144
   R28        2.92272   0.00000   0.00000   0.00000   0.00000   2.92272
   R29        2.05446   0.00000   0.00000   0.00000   0.00000   2.05445
   R30        2.05170   0.00000   0.00000   0.00000   0.00000   2.05170
   R31        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R32        2.45006   0.00000   0.00000   0.00000   0.00000   2.45006
   R33        1.81696   0.00000   0.00000   0.00000   0.00000   1.81697
   R34        2.78894   0.00000  -0.00001   0.00000  -0.00001   2.78893
   R35        2.84622   0.00000   0.00001   0.00000   0.00000   2.84622
   R36        2.04889   0.00000   0.00000   0.00000   0.00000   2.04889
   R37        1.90572   0.00000   0.00000   0.00000   0.00000   1.90571
   R38        1.90729   0.00000   0.00000   0.00000   0.00000   1.90729
   R39        2.29843   0.00000   0.00000   0.00000   0.00000   2.29843
   R40        1.81486   0.00000   0.00000   0.00000   0.00000   1.81486
    A1        2.02806   0.00000  -0.00007   0.00000  -0.00008   2.02799
    A2        1.96045   0.00000  -0.00001   0.00000  -0.00001   1.96045
    A3        1.89617   0.00000   0.00001   0.00000   0.00001   1.89618
    A4        1.88086   0.00000   0.00004   0.00000   0.00004   1.88090
    A5        1.82516   0.00000   0.00002   0.00000   0.00002   1.82518
    A6        1.86167   0.00000   0.00003   0.00000   0.00002   1.86170
    A7        1.97076   0.00000  -0.00002   0.00000  -0.00001   1.97074
    A8        1.97268   0.00000   0.00000   0.00000  -0.00001   1.97268
    A9        1.81348   0.00000   0.00000   0.00000   0.00000   1.81348
   A10        1.94754   0.00000   0.00000   0.00000   0.00000   1.94754
   A11        1.88473   0.00000   0.00001   0.00000   0.00001   1.88474
   A12        1.86415   0.00000   0.00001   0.00000   0.00001   1.86417
   A13        1.96872   0.00000  -0.00001   0.00000  -0.00001   1.96871
   A14        1.91508   0.00000   0.00001   0.00000   0.00001   1.91509
   A15        1.94273   0.00000  -0.00001   0.00000  -0.00001   1.94272
   A16        1.86747   0.00000   0.00002   0.00000   0.00002   1.86749
   A17        1.88714   0.00000  -0.00001   0.00000  -0.00001   1.88713
   A18        1.87905   0.00000   0.00000   0.00000   0.00000   1.87905
   A19        1.94145   0.00000   0.00000   0.00000   0.00000   1.94145
   A20        1.95292   0.00000  -0.00001   0.00000  -0.00001   1.95292
   A21        1.90765   0.00000   0.00000   0.00000   0.00000   1.90766
   A22        1.89140   0.00000   0.00000   0.00000   0.00000   1.89140
   A23        1.88180   0.00000   0.00000   0.00000   0.00000   1.88181
   A24        1.88646   0.00000   0.00000   0.00000   0.00000   1.88646
   A25        2.14689   0.00000   0.00002   0.00000   0.00002   2.14691
   A26        1.99241   0.00000  -0.00002   0.00000  -0.00002   1.99238
   A27        2.14296   0.00000   0.00000   0.00000   0.00000   2.14296
   A28        1.91206   0.00000   0.00002   0.00000   0.00002   1.91208
   A29        1.89666   0.00000  -0.00001   0.00000  -0.00001   1.89665
   A30        1.97196   0.00000   0.00006   0.00000   0.00006   1.97202
   A31        1.84958   0.00000   0.00000   0.00000   0.00000   1.84958
   A32        1.94864   0.00000   0.00000   0.00000   0.00000   1.94864
   A33        1.87989   0.00000  -0.00008   0.00000  -0.00007   1.87982
   A34        1.68998   0.00000   0.00006   0.00001   0.00007   1.69005
   A35        1.60989   0.00000  -0.00006   0.00000  -0.00006   1.60982
   A36        1.38285   0.00000  -0.00001   0.00000  -0.00001   1.38285
   A37        2.81947   0.00000   0.00001   0.00001   0.00002   2.81949
   A38        1.62664   0.00000   0.00002  -0.00001   0.00001   1.62665
   A39        1.89011   0.00000   0.00000   0.00000   0.00000   1.89011
   A40        1.94530   0.00000   0.00000   0.00000   0.00000   1.94531
   A41        1.88439   0.00000   0.00000   0.00000   0.00000   1.88439
   A42        1.95433   0.00000   0.00000   0.00000   0.00000   1.95433
   A43        1.88321   0.00000   0.00000   0.00000   0.00000   1.88321
   A44        1.90422   0.00000   0.00000   0.00000   0.00000   1.90422
   A45        1.86933   0.00000   0.00001   0.00000   0.00000   1.86933
   A46        1.89186   0.00000  -0.00001   0.00000  -0.00001   1.89185
   A47        1.81145   0.00000  -0.00001   0.00000  -0.00001   1.81144
   A48        1.94654   0.00000   0.00000   0.00000   0.00000   1.94654
   A49        1.96157   0.00000   0.00001   0.00000   0.00002   1.96158
   A50        1.97368   0.00000   0.00000   0.00000   0.00000   1.97368
   A51        1.94741   0.00000   0.00000   0.00000   0.00000   1.94741
   A52        1.96712   0.00000  -0.00001   0.00000  -0.00001   1.96712
   A53        1.91037   0.00000   0.00000   0.00000   0.00000   1.91038
   A54        1.88885   0.00000   0.00000   0.00000   0.00000   1.88885
   A55        1.87506   0.00000   0.00000   0.00000   0.00000   1.87506
   A56        1.87126   0.00000   0.00000   0.00000   0.00000   1.87126
   A57        1.93244   0.00000   0.00001   0.00000   0.00001   1.93245
   A58        1.94762   0.00000  -0.00001   0.00000  -0.00001   1.94761
   A59        1.97302   0.00000   0.00002   0.00001   0.00002   1.97304
   A60        1.88538   0.00000  -0.00001   0.00000  -0.00001   1.88537
   A61        1.85970   0.00000   0.00000   0.00000   0.00001   1.85971
   A62        1.92283   0.00000   0.00001   0.00000   0.00000   1.92283
   A63        1.87404   0.00000  -0.00001   0.00000  -0.00001   1.87403
   A64        1.97040   0.00000  -0.00002   0.00000  -0.00002   1.97039
   A65        1.97172   0.00000  -0.00001   0.00000  -0.00001   1.97171
   A66        1.84184   0.00000   0.00002   0.00000   0.00002   1.84186
   A67        1.91612   0.00000   0.00000   0.00000  -0.00001   1.91611
   A68        1.90981   0.00000   0.00001   0.00000   0.00001   1.90982
   A69        1.84764   0.00000   0.00001   0.00000   0.00001   1.84764
   A70        2.01280   0.00000  -0.00001   0.00000   0.00000   2.01279
   A71        2.13801   0.00000   0.00000   0.00000   0.00000   2.13801
   A72        2.13238   0.00000   0.00001   0.00000   0.00001   2.13239
   A73        2.03488   0.00000   0.00002   0.00000   0.00002   2.03490
   A74        1.91801   0.00000   0.00001   0.00000   0.00001   1.91801
   A75        3.07283   0.00000   0.00005   0.00001   0.00006   3.07289
   A76        3.24476   0.00000   0.00001   0.00002   0.00003   3.24479
    D1       -0.88428   0.00000   0.00019   0.00002   0.00021  -0.88407
    D2        1.34722   0.00000   0.00017   0.00002   0.00019   1.34740
    D3       -2.92189   0.00000   0.00019   0.00002   0.00020  -2.92169
    D4        1.29263   0.00000   0.00017   0.00002   0.00019   1.29282
    D5       -2.75906   0.00000   0.00015   0.00002   0.00017  -2.75889
    D6       -0.74498   0.00000   0.00017   0.00002   0.00019  -0.74479
    D7       -2.93529   0.00000   0.00021   0.00002   0.00022  -2.93507
    D8       -0.70379   0.00000   0.00018   0.00002   0.00020  -0.70359
    D9        1.31028   0.00000   0.00020   0.00002   0.00022   1.31050
   D10        2.41314   0.00000  -0.00038   0.00001  -0.00038   2.41277
   D11       -0.77373   0.00000  -0.00037   0.00001  -0.00035  -0.77408
   D12        0.19607   0.00000  -0.00034   0.00000  -0.00034   0.19573
   D13       -2.99081   0.00000  -0.00033   0.00001  -0.00032  -2.99112
   D14       -1.78022   0.00000  -0.00040   0.00000  -0.00040  -1.78061
   D15        1.31610   0.00000  -0.00038   0.00001  -0.00037   1.31572
   D16       -0.64717   0.00000   0.00052   0.00000   0.00052  -0.64665
   D17        1.36619   0.00000   0.00052   0.00000   0.00052   1.36672
   D18       -2.83167   0.00000   0.00046   0.00000   0.00046  -2.83122
   D19        1.60873   0.00000   0.00044   0.00000   0.00044   1.60917
   D20       -2.66110   0.00000   0.00045   0.00000   0.00045  -2.66065
   D21       -0.57578   0.00000   0.00038   0.00000   0.00038  -0.57540
   D22       -2.72279   0.00000   0.00050   0.00000   0.00050  -2.72229
   D23       -0.70942   0.00000   0.00050   0.00000   0.00050  -0.70893
   D24        1.37589   0.00000   0.00044   0.00000   0.00043   1.37633
   D25       -0.93403   0.00000   0.00019   0.00001   0.00021  -0.93382
   D26       -3.01418   0.00000   0.00017   0.00001   0.00018  -3.01400
   D27        1.19089   0.00000   0.00016   0.00001   0.00017   1.19107
   D28        3.10457   0.00000   0.00021   0.00001   0.00023   3.10480
   D29        1.02442   0.00000   0.00019   0.00001   0.00020   1.02462
   D30       -1.05370   0.00000   0.00019   0.00001   0.00020  -1.05350
   D31        1.06093   0.00000   0.00019   0.00001   0.00021   1.06114
   D32       -1.01921   0.00000   0.00017   0.00001   0.00018  -1.01903
   D33       -3.09733   0.00000   0.00016   0.00001   0.00018  -3.09715
   D34        0.89989   0.00000   0.00010   0.00000   0.00011   0.90000
   D35       -1.21841   0.00000   0.00011   0.00000   0.00011  -1.21830
   D36        2.97586   0.00000   0.00011   0.00000   0.00011   2.97598
   D37       -3.13972   0.00000   0.00007   0.00001   0.00008  -3.13964
   D38        1.02516   0.00000   0.00008   0.00001   0.00008   1.02524
   D39       -1.06376   0.00000   0.00008   0.00001   0.00009  -1.06367
   D40       -1.08368   0.00000   0.00009   0.00001   0.00010  -1.08358
   D41        3.08121   0.00000   0.00009   0.00001   0.00010   3.08131
   D42        0.99229   0.00000   0.00010   0.00001   0.00010   0.99239
   D43       -3.08748   0.00000   0.00000  -0.00001  -0.00001  -3.08748
   D44        0.00895   0.00000   0.00002   0.00000   0.00002   0.00897
   D45        2.13792   0.00000  -0.00045  -0.00001  -0.00046   2.13747
   D46       -1.28474   0.00000  -0.00044   0.00000  -0.00043  -1.28517
   D47       -0.02665   0.00000  -0.00052  -0.00001  -0.00053  -0.02717
   D48        2.83387   0.00000  -0.00050   0.00000  -0.00050   2.83337
   D49       -2.05031   0.00000  -0.00047  -0.00001  -0.00048  -2.05079
   D50        0.81021   0.00000  -0.00046   0.00000  -0.00046   0.80975
   D51        2.19785   0.00000  -0.00043  -0.00002  -0.00045   2.19740
   D52        0.07554   0.00000  -0.00050  -0.00002  -0.00052   0.07503
   D53       -1.96477   0.00000  -0.00048  -0.00003  -0.00051  -1.96528
   D54        3.02014   0.00000   0.00002   0.00004   0.00006   3.02020
   D55        0.83293   0.00000   0.00005   0.00004   0.00009   0.83302
   D56       -1.17782   0.00000   0.00003   0.00004   0.00007  -1.17775
   D57       -0.22462   0.00000   0.00001   0.00002   0.00002  -0.22460
   D58       -2.41183   0.00000   0.00003   0.00002   0.00005  -2.41178
   D59        1.86061   0.00000   0.00002   0.00002   0.00004   1.86065
   D60        0.94511   0.00000   0.00002  -0.00001   0.00001   0.94512
   D61       -1.24210   0.00000   0.00005  -0.00001   0.00004  -1.24206
   D62        3.03034   0.00000   0.00003  -0.00001   0.00002   3.03036
   D63        0.09314   0.00000   0.00001  -0.00001   0.00000   0.09314
   D64       -2.75223   0.00000   0.00000  -0.00002  -0.00002  -2.75225
   D65       -1.07843   0.00000   0.00000  -0.00002  -0.00003  -1.07845
   D66        3.13748   0.00000   0.00000  -0.00002  -0.00002   3.13746
   D67        0.90004   0.00000  -0.00001  -0.00002  -0.00003   0.90001
   D68        3.08439   0.00000   0.00000  -0.00002  -0.00003   3.08437
   D69        1.01711   0.00000   0.00000  -0.00002  -0.00002   1.01709
   D70       -1.22032   0.00000  -0.00001  -0.00002  -0.00003  -1.22036
   D71        1.00092   0.00000   0.00000  -0.00002  -0.00002   1.00089
   D72       -1.06636   0.00000   0.00001  -0.00002  -0.00002  -1.06638
   D73        2.97939   0.00000   0.00000  -0.00002  -0.00003   2.97936
   D74       -3.13117   0.00000   0.00014  -0.00005   0.00008  -3.13108
   D75        1.02257   0.00000   0.00014  -0.00006   0.00009   1.02265
   D76       -1.05813   0.00000   0.00014  -0.00005   0.00009  -1.05804
   D77       -1.07742   0.00000   0.00014  -0.00006   0.00008  -1.07733
   D78        3.07632   0.00000   0.00014  -0.00006   0.00009   3.07641
   D79        0.99562   0.00000   0.00014  -0.00005   0.00009   0.99571
   D80        1.15353   0.00000   0.00016  -0.00005   0.00011   1.15363
   D81       -0.97592   0.00000   0.00016  -0.00005   0.00011  -0.97582
   D82       -3.05662   0.00000   0.00016  -0.00005   0.00011  -3.05651
   D83       -0.90980   0.00000  -0.00007  -0.00006  -0.00012  -0.90992
   D84       -3.00573   0.00000  -0.00008  -0.00006  -0.00014  -3.00587
   D85        1.20636   0.00000  -0.00007  -0.00006  -0.00013   1.20623
   D86       -2.92358   0.00000  -0.00007  -0.00005  -0.00013  -2.92370
   D87        1.26368   0.00000  -0.00008  -0.00006  -0.00014   1.26353
   D88       -0.80742   0.00000  -0.00008  -0.00006  -0.00014  -0.80756
   D89        1.13653   0.00000  -0.00008  -0.00006  -0.00014   1.13639
   D90       -0.95940   0.00000  -0.00009  -0.00006  -0.00016  -0.95955
   D91       -3.03049   0.00000  -0.00009  -0.00006  -0.00015  -3.03064
   D92        3.12562   0.00000  -0.00002   0.00000  -0.00002   3.12559
   D93       -0.01387   0.00000  -0.00003   0.00000  -0.00003  -0.01391
   D94       -1.86621   0.00000  -0.00004  -0.00003  -0.00006  -1.86627
   D95        0.35078   0.00000  -0.00007  -0.00003  -0.00009   0.35068
   D96        2.37145   0.00000  -0.00005  -0.00003  -0.00008   2.37136
   D97        0.29516   0.00000  -0.00002  -0.00002  -0.00004   0.29512
   D98        2.51214   0.00000  -0.00005  -0.00002  -0.00007   2.51207
   D99       -1.75038   0.00000  -0.00004  -0.00002  -0.00006  -1.75044
   D100       2.32273   0.00000  -0.00002  -0.00003  -0.00005   2.32269
   D101      -1.74347   0.00000  -0.00005  -0.00003  -0.00008  -1.74354
   D102       0.27720   0.00000  -0.00004  -0.00003  -0.00007   0.27713
   D103      -1.23886   0.00000   0.00001   0.00001   0.00003  -1.23884
   D104       1.90063   0.00000   0.00002   0.00002   0.00004   1.90067
   D105       2.89878   0.00000   0.00001   0.00001   0.00002   2.89881
   D106      -0.24491   0.00000   0.00002   0.00002   0.00003  -0.24487
   D107       0.83880   0.00000   0.00000   0.00002   0.00002   0.83882
   D108      -2.30489   0.00000   0.00001   0.00002   0.00003  -2.30486
   D109      -3.07919   0.00000  -0.00001   0.00000  -0.00001  -3.07920
   D110       0.06465   0.00000  -0.00002   0.00000  -0.00002   0.06463
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002094     0.001800     NO 
 RMS     Displacement     0.000365     0.001200     YES
 Predicted change in Energy=-2.902407D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 07:52:10 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.679914   -0.084262   -0.386731
      2          6           0       -3.829801   -1.052440   -0.733840
      3          6           0       -3.670819   -2.422008   -0.080677
      4          1           0       -2.706822   -2.878770   -0.289260
      5          1           0       -4.430487   -3.098150   -0.458244
      6          1           0       -3.789867   -2.361457    0.997218
      7          6           0       -5.209503   -0.460150   -0.466593
      8          1           0       -5.317207    0.513575   -0.935584
      9          1           0       -5.404137   -0.351897    0.593317
     10          1           0       -5.968015   -1.115268   -0.883301
     11          6           0       -2.349489    0.061558    1.084882
     12          8           0       -1.218708    0.110190    1.502978
     13          7           0       -1.431348   -0.419417   -1.097403
     14          1           0       -1.337608   -1.422467   -1.161003
     15          1           0       -1.500912   -0.086407   -2.046876
     16         29           0        0.224300    0.442132   -0.255006
     17          1           0        3.430141   -2.402907   -0.848350
     18          1           0        5.173212   -2.122248    0.887933
     19          1           0        5.470727   -0.481629    0.328839
     20          6           0        5.108962   -1.459133    0.030760
     21          6           0        3.690001   -1.397973   -0.521619
     22          1           0        3.857438    0.558487   -1.454605
     23          6           0        3.596722   -0.462498   -1.722106
     24          1           0        2.608190   -0.453992   -2.171002
     25          8           0        3.734444    0.654741    1.759808
     26          6           0        2.644284   -1.084636    0.574001
     27          1           0        5.773061   -1.840356   -0.737813
     28          7           0        1.268348   -1.318544    0.094226
     29          6           0        2.696525    0.344164    1.047612
     30          8           0        1.825195    1.148476    0.777067
     31          1           0        3.707744    1.581700    2.013798
     32          1           0        4.293955   -0.786060   -2.487271
     33         17           0       -0.331664    2.498926   -1.050171
     34          1           0       -3.746295   -1.182120   -1.810968
     35          1           0       -2.960423    0.916323   -0.704464
     36          8           0       -3.396730    0.184040    1.859043
     37          1           0       -3.117268    0.320404    2.767689
     38          1           0        2.854603   -1.717082    1.429178
     39          1           0        1.285593   -1.931311   -0.706530
     40          1           0        0.743773   -1.807455    0.804482
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542755   0.000000
     3  C    2.557464   1.525652   0.000000
     4  H    2.796337   2.189569   1.086935   0.000000
     5  H    3.486135   2.149814   1.084813   1.745767   0.000000
     6  H    2.886681   2.170641   1.086139   1.759439   1.752564
     7  C    2.558611   1.525059   2.522968   3.484908   2.750632
     8  H    2.759341   2.169212   3.472622   4.328954   3.749490
     9  H    2.907492   2.175003   2.782808   3.799939   3.097689
    10  H    3.481546   2.144352   2.762043   3.754757   2.544894
    11  C    1.515285   2.596163   3.045085   3.265192   4.086017
    12  O    2.396651   3.629445   3.864304   3.789523   4.945236
    13  N    1.475229   2.507085   3.171646   2.885888   4.071728
    14  H    2.047456   2.555467   2.758634   2.180711   3.587155
    15  H    2.036206   2.842712   3.745593   3.512937   4.491854
    16  Cu   2.954472   4.347271   4.837938   4.429564   5.851661
    17  H    6.551487   7.385366   7.142361   6.180723   7.900950
    18  H    8.212779   9.210259   8.901963   8.003315   9.746569
    19  H    8.191635   9.378429   9.354177   8.544041  10.271305
    20  C    7.920301   8.980618   8.833126   7.950111   9.691573
    21  C    6.505371   7.530727   7.444780   6.570091   8.296803
    22  H    6.655108   7.887220   8.212533   7.500819   9.113366
    23  C    6.428254   7.515181   7.703968   6.901165   8.542838
    24  H    5.593243   6.623541   6.904238   6.137577   7.711554
    25  O    6.804245   8.145585   8.227497   7.627207   9.255811
    26  C    5.501895   6.604943   6.488274   5.709507   7.427796
    27  H    8.640597   9.635133   9.484568   8.554994  10.284580
    28  N    4.164559   5.171812   5.063951   4.287581   5.995744
    29  C    5.580949   6.907750   7.033336   6.432005   8.056762
    30  O    4.813530   6.253467   6.609860   6.155886   7.661160
    31  H    7.024254   8.444099   8.652150   8.145338   9.707872
    32  H    7.317079   8.315100   8.479720   7.630306   9.250870
    33  Cl   3.553490   4.994921   6.025402   5.927898   6.962613
    34  H    2.090672   1.088115   2.130006   2.504939   2.443184
    35  H    1.086650   2.152373   3.469615   3.826152   4.282254
    36  O    2.372617   2.905078   3.260234   3.804206   4.148643
    37  H    3.210202   3.827938   3.992547   4.443885   4.880338
    38  H    6.049340   7.057029   6.734814   5.935655   7.651290
    39  H    4.386241   5.190416   5.019810   4.124460   5.839240
    40  H    4.013729   4.884062   4.544206   3.774996   5.480268
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788024   0.000000
     8  H    3.786066   1.086136   0.000000
     9  H    2.609087   1.083056   1.759015   0.000000
    10  H    3.135868   1.085433   1.754825   1.755304   0.000000
    11  C    2.820172   3.295289   3.618556   3.121451   4.283969
    12  O    3.602178   4.486752   4.786126   4.307996   5.454539
    13  N    3.704264   3.830670   3.999570   4.318118   4.594714
    14  H    3.398999   4.049670   4.431284   4.556360   4.648887
    15  H    4.436404   4.048534   4.019833   4.719774   4.729426
    16  Cu   5.053881   5.512268   5.583600   5.747124   6.415997
    17  H    7.452271   8.863604   9.221148   9.183110   9.486019
    18  H    8.966936  10.601796  10.969123  10.728525  11.325997
    19  H    9.473071  10.709831  10.907278  10.878853  11.520225
    20  C    8.996521  10.378634  10.655065  10.586203  11.119945
    21  C    7.693087   8.948950   9.217113   9.221752   9.668920
    22  H    8.545103   9.177321   9.189424   9.528881   9.983355
    23  C    8.097065   8.895275   9.001637   9.294562   9.623611
    24  H    7.389937   8.001335   8.079254   8.476394   8.697514
    25  O    8.142128   9.284074   9.445499   9.267561  10.210615
    26  C    6.573255   7.946999   8.259447   8.081730   8.734779
    27  H    9.733009  11.072273  11.339054  11.354170  11.764344
    28  N    5.242957   6.558499   6.912793   6.760589   7.304919
    29  C    7.028243   8.089809   8.257219   8.143194   8.996256
    30  O    6.625481   7.322659   7.372257   7.385670   8.283446
    31  H    8.532062   9.478333   9.554553   9.422470  10.454048
    32  H    8.942691   9.721372   9.821976  10.184867  10.391782
    33  Cl   6.306686   5.734981   5.367531   6.046340   6.697663
    34  H    3.046087   2.114134   2.471728   3.036164   2.408542
    35  H    3.785173   2.647569   2.402093   3.043740   3.633862
    36  O    2.716036   3.018229   3.406870   2.432894   3.977456
    37  H    3.283189   3.930304   4.311760   3.226400   4.849498
    38  H    6.689603   8.378761   8.794681   8.412442   9.140477
    39  H    5.371040   6.663944   7.044636   6.995472   7.301507
    40  H    4.571428   6.234770   6.719411   6.321395   6.955274
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206580   0.000000
    13  N    2.415923   2.662270   0.000000
    14  H    2.875801   3.075706   1.009426   0.000000
    15  H    3.248059   3.566477   1.008581   1.611364   0.000000
    16  Cu   2.926521   2.298470   2.047698   2.595596   2.542934
    17  H    6.573818   5.784132   5.256456   4.877545   5.578344
    18  H    7.835740   6.798433   7.103618   6.861385   7.569787
    19  H    7.875432   6.817433   7.048168   7.032655   7.375905
    20  C    7.684541   6.683533   6.717843   6.555907   7.063384
    21  C    6.417672   5.519870   5.245694   5.068162   5.567063
    22  H    6.724722   5.891989   5.390283   5.567665   5.429419
    23  C    6.596305   5.823873   5.066912   5.058062   5.121796
    24  H    5.953583   5.334939   4.179913   4.186569   4.127377
    25  O    6.149930   4.989611   6.000239   6.210608   6.515297
    26  C    5.149032   4.148893   4.454984   4.356586   5.004809
    27  H    8.539046   7.596750   7.351998   7.135499   7.596096
    28  N    3.996852   3.195514   3.084926   2.894376   3.710968
    29  C    5.054059   3.948563   4.714178   4.926783   5.232564
    30  O    4.324826   3.297018   4.071485   4.513223   4.534598
    31  H    6.313778   5.166837   6.332006   6.675325   6.811883
    32  H    7.590394   6.864022   5.902987   5.820525   5.853541
    33  Cl   3.817176   3.607142   3.119016   4.049880   3.007409
    34  H    3.447281   4.363600   2.539660   2.506390   2.509578
    35  H    2.074999   2.925102   2.068012   2.883035   2.222096
    36  O    1.308068   2.208171   3.601036   3.992684   4.350112
    37  H    1.867706   2.290898   4.281191   4.651818   5.094913
    38  H    5.510415   4.465001   5.141684   4.936646   5.806252
    39  H    4.516027   3.914227   3.133747   2.710471   3.600667
    40  H    3.624928   2.831358   3.205459   2.888511   4.016324
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.327091   0.000000
    18  H    5.689822   2.476236   0.000000
    19  H    5.359030   3.039913   1.758616   0.000000
    20  C    5.249419   2.117070   1.085631   1.084084   0.000000
    21  C    3.932957   1.088197   2.170558   2.175764   1.523914
    22  H    3.827829   3.052865   3.795403   2.620155   2.800609
    23  C    3.787343   2.134570   3.471655   2.778243   2.520455
    24  H    3.187006   2.494650   4.326603   3.800538   3.480219
    25  O    4.052874   4.030421   3.246827   2.520652   3.057347
    26  C    2.979026   2.092484   2.751484   2.900431   2.551470
    27  H    6.019269   2.412045   1.755657   1.753650   1.084925
    28  N    2.076530   2.595696   4.064956   4.291323   3.843710
    29  C    2.796123   3.417493   3.498951   2.982409   3.178950
    30  O    2.031492   4.222576   4.681788   4.018464   4.259076
    31  H    4.310507   4.913862   4.139371   3.194451   3.891338
    32  H    4.801412   2.458950   3.735036   3.067237   2.730887
    33  Cl   2.274156   6.182222   7.444135   6.667317   6.814328
    34  H    4.563424   7.342900   9.366190   9.488043   9.048993
    35  H    3.251051   7.202589   8.827494   8.608500   8.443834
    36  O    4.200914   7.786426   8.927817   9.023105   8.853781
    37  H    4.507502   7.959945   8.844891   8.963532   8.850333
    38  H    3.796995   2.447188   2.415171   3.095350   2.665379
    39  H    2.638834   2.200364   4.206228   4.548506   3.922334
    40  H    2.540277   3.209826   4.441394   4.932356   4.446892
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173991   0.000000
    23  C    1.524790   1.087171   0.000000
    24  H    2.186751   1.760387   1.085714   0.000000
    25  O    3.069286   3.218205   3.659360   4.236626   0.000000
    26  C    1.546637   2.878688   2.562480   2.816746   2.370658
    27  H    2.140463   3.152435   2.757495   3.740648   4.076711
    28  N    2.499995   3.553240   3.074606   2.770177   3.570664
    29  C    2.546472   2.766721   3.021985   3.317278   1.296517
    30  O    3.412988   3.075462   3.461129   3.445591   2.203358
    31  H    3.912429   3.619280   4.260052   4.781800   0.961497
    32  H    2.145457   1.750643   1.084575   1.747026   4.519584
    33  Cl   5.624854   4.634377   4.965254   4.314942   5.275437
    34  H    7.550332   7.808551   7.378730   6.406190   8.490345
    35  H    7.043972   6.868333   6.777381   5.919286   7.138789
    36  O    7.641471   7.983949   7.883591   7.259987   7.147381
    37  H    7.753146   8.156653   8.114731   7.600738   6.933511
    38  H    2.146002   3.807899   3.472076   3.823272   2.551270
    39  H    2.469781   3.656925   2.920637   2.465037   4.332131
    40  H    3.256759   4.516201   4.041271   3.763166   3.989884
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475804   0.000000
    28  N    1.475837   4.610533   0.000000
    29  C    1.506156   4.174320   2.390236   0.000000
    30  O    2.387244   5.178187   2.619644   1.216276   0.000000
    31  H    3.211434   4.852562   4.248155   1.867505   2.293726
    32  H    3.490265   2.521884   4.012725   4.040370   4.526932
    33  Cl   4.933166   7.496306   4.294503   4.267742   3.132819
    34  H    6.821810   9.602244   5.366100   7.211862   6.570472
    35  H    6.086958   9.158282   4.849231   5.949638   5.015074
    36  O    6.305135   9.743044   5.209155   6.149131   5.419346
    37  H    6.323123   9.797723   5.391399   6.062954   5.392236
    38  H    1.084227   3.637092   2.111192   2.102217   3.113896
    39  H    2.050039   4.488499   1.008460   3.200864   3.460826
    40  H    2.046346   5.260560   1.009295   2.915787   3.147658
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.119526   0.000000
    33  Cl   5.152284   5.852584   0.000000
    34  H    8.822145   8.078358   5.078249   0.000000
    35  H    7.231606   7.661756   3.087802   2.499081   0.000000
    36  O    7.242304   8.886967   4.818387   3.931611   2.701513
    37  H    6.981405   9.152327   5.203998   4.859769   3.526410
    38  H    3.457107   4.275173   5.837310   7.372692   6.730660
    39  H    5.060459   3.678706   4.728700   5.205859   5.112501
    40  H    4.661967   4.947997   4.810532   5.233769   4.839107
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960381   0.000000
    38  H    6.548146   6.450288   0.000000
    39  H    5.742911   6.043642   2.658747   0.000000
    40  H    4.714013   4.825931   2.203183   1.609990   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.94D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.720614    0.001620   -0.355669
      2          6           0       -3.882068   -0.951658   -0.705496
      3          6           0       -3.724146   -2.334632   -0.080951
      4          1           0       -2.766391   -2.793992   -0.311437
      5          1           0       -4.493729   -2.998065   -0.460973
      6          1           0       -3.828126   -2.294035    0.999436
      7          6           0       -5.253703   -0.355033   -0.408071
      8          1           0       -5.360717    0.628275   -0.856787
      9          1           0       -5.433160   -0.265872    0.656286
     10          1           0       -6.022510   -0.996700   -0.826835
     11          6           0       -2.369220    0.116750    1.113806
     12          8           0       -1.232551    0.149440    1.517232
     13          7           0       -1.484253   -0.328465   -1.089669
     14          1           0       -1.398635   -1.330732   -1.173767
     15          1           0       -1.564277    0.023255   -2.031541
     16         29           0        0.188848    0.505139   -0.253662
     17          1           0        3.365705   -2.350196   -0.945297
     18          1           0        5.134141   -2.115193    0.772012
     19          1           0        5.435896   -0.466218    0.240455
     20          6           0        5.063069   -1.435253   -0.071329
     21          6           0        3.637227   -1.353579   -0.602948
     22          1           0        3.806132    0.619283   -1.500456
     23          6           0        3.534441   -0.394517   -1.783888
     24          1           0        2.540000   -0.370478   -2.218957
     25          8           0        3.727434    0.654431    1.716594
     26          6           0        2.608754   -1.054138    0.512698
     27          1           0        5.713913   -1.806210   -0.856093
     28          7           0        1.224785   -1.269168    0.047416
     29          6           0        2.677735    0.364872    1.012856
     30          8           0        1.808652    1.180297    0.769742
     31          1           0        3.710879    1.576487    1.988652
     32          1           0        4.218879   -0.708122   -2.564593
     33         17           0       -0.362969    2.580696   -1.001557
     34          1           0       -3.814114   -1.061135   -1.785955
     35          1           0       -2.998167    1.010071   -0.650287
     36          8           0       -3.404955    0.231581    1.904444
     37          1           0       -3.112220    0.348461    2.811624
     38          1           0        2.826073   -1.704395    1.352630
     39          1           0        1.226741   -1.866496   -0.765104
     40          1           0        0.706369   -1.768010    0.755284
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6085242      0.1783511      0.1684866
 Leave Link  202 at Wed Aug  4 07:52:11 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.7101554354 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    368.501 Ang**2
 GePol: Cavity volume                                =    401.030 Ang**3
 Leave Link  301 at Wed Aug  4 07:52:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.50D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 07:52:13 2021, MaxMem=  4294967296 cpu:        31.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 07:52:13 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-13882.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000108    0.000000    0.000000 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Wed Aug  4 07:52:16 2021, MaxMem=  4294967296 cpu:        36.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2733.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   2379   1934.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2733.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.32D-11 for   2476   2452.
 E= -2905.10409463258    
 DIIS: error= 9.36D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10409463258     IErMin= 1 ErrMin= 9.36D-06
 ErrMax= 9.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 8.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=2.05D-03              OVMax= 1.02D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.00D+00
 E= -2905.10409495090     Delta-E=       -0.000000318314 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10409495090     IErMin= 2 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 8.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D+00 0.110D+01
 Coeff:     -0.105D+00 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.80D-04 DE=-3.18D-07 OVMax= 2.67D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.51D-07    CP:  1.00D+00  1.07D+00
 E= -2905.10409496060     Delta-E=       -0.000000009702 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10409496060     IErMin= 3 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-01 0.502D+00 0.560D+00
 Coeff:     -0.619D-01 0.502D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=4.77D-05 DE=-9.70D-09 OVMax= 9.07D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.35D-07    CP:  1.00D+00  1.07D+00  7.92D-01
 E= -2905.10409496283     Delta-E=       -0.000000002224 Rises=F Damp=F
 DIIS: error= 8.90D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10409496283     IErMin= 4 ErrMin= 8.90D-07
 ErrMax= 8.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-02-0.276D-01 0.183D+00 0.847D+00
 Coeff:     -0.238D-02-0.276D-01 0.183D+00 0.847D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.53D-08 MaxDP=1.40D-05 DE=-2.22D-09 OVMax= 1.19D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.60D-08    CP:  1.00D+00  1.06D+00  8.35D-01  1.02D+00
 E= -2905.10409496340     Delta-E=       -0.000000000574 Rises=F Damp=F
 DIIS: error= 8.23D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10409496340     IErMin= 5 ErrMin= 8.23D-07
 ErrMax= 8.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-02-0.534D-01 0.553D-01 0.452D+00 0.542D+00
 Coeff:      0.340D-02-0.534D-01 0.553D-01 0.452D+00 0.542D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=7.81D-06 DE=-5.74D-10 OVMax= 6.99D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.32D-08    CP:  1.00D+00  1.06D+00  8.53D-01  1.02D+00  9.04D-01
 E= -2905.10409496353     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 7.84D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10409496353     IErMin= 6 ErrMin= 7.84D-07
 ErrMax= 7.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.812D-03-0.420D-01-0.165D+00 0.819D-01 0.112D+01
 Coeff:      0.111D-02-0.812D-03-0.420D-01-0.165D+00 0.819D-01 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=3.78D-06 DE=-1.29D-10 OVMax= 1.39D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00  1.06D+00  8.64D-01  1.02D+00  9.81D-01
                    CP:  1.31D+00
 E= -2905.10409496372     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 6.85D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10409496372     IErMin= 7 ErrMin= 6.85D-07
 ErrMax= 6.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-02 0.480D-01-0.803D-01-0.523D+00-0.455D+00 0.775D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.224D-02 0.480D-01-0.803D-01-0.523D+00-0.455D+00 0.775D+00
 Coeff:      0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=8.78D-06 DE=-1.91D-10 OVMax= 2.43D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.86D-08    CP:  1.00D+00  1.06D+00  8.60D-01  1.04D+00  1.21D+00
                    CP:  1.57D+00  2.34D+00
 E= -2905.10409496412     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10409496412     IErMin= 8 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-02 0.468D-01-0.150D-01-0.249D+00-0.540D+00-0.873D+00
 Coeff-Com:  0.105D+01 0.158D+01
 Coeff:     -0.369D-02 0.468D-01-0.150D-01-0.249D+00-0.540D+00-0.873D+00
 Coeff:      0.105D+01 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.39D-05 DE=-3.97D-10 OVMax= 4.68D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.00D-08    CP:  1.00D+00  1.06D+00  8.44D-01  1.09D+00  1.39D+00
                    CP:  2.54D+00  3.00D+00  2.79D+00
 E= -2905.10409496461     Delta-E=       -0.000000000498 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10409496461     IErMin= 9 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03-0.613D-02 0.305D-01 0.144D+00 0.372D-01-0.650D+00
 Coeff-Com: -0.166D+00 0.477D+00 0.113D+01
 Coeff:     -0.188D-03-0.613D-02 0.305D-01 0.144D+00 0.372D-01-0.650D+00
 Coeff:     -0.166D+00 0.477D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.33D-08 MaxDP=1.04D-05 DE=-4.98D-10 OVMax= 2.42D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.06D+00  8.42D-01  1.11D+00  1.37D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2905.10409496469     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10409496469     IErMin=10 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 1.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-03-0.102D-01 0.133D-01 0.913D-01 0.101D+00-0.732D-01
 Coeff-Com: -0.244D+00-0.931D-01 0.392D+00 0.822D+00
 Coeff:      0.556D-03-0.102D-01 0.133D-01 0.913D-01 0.101D+00-0.732D-01
 Coeff:     -0.244D+00-0.931D-01 0.392D+00 0.822D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=3.71D-06 DE=-7.64D-11 OVMax= 4.57D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.06D-09    CP:  1.00D+00  1.06D+00  8.41D-01  1.12D+00  1.35D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  1.94D+00  1.31D+00
 E= -2905.10409496474     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10409496474     IErMin=11 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 2.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03-0.205D-02-0.123D-03 0.670D-02 0.214D-01 0.631D-01
 Coeff-Com: -0.472D-01-0.821D-01-0.393D-01 0.225D+00 0.855D+00
 Coeff:      0.176D-03-0.205D-02-0.123D-03 0.670D-02 0.214D-01 0.631D-01
 Coeff:     -0.472D-01-0.821D-01-0.393D-01 0.225D+00 0.855D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.09D-09 MaxDP=1.50D-06 DE=-5.09D-11 OVMax= 6.46D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.91D-09    CP:  1.00D+00  1.06D+00  8.39D-01  1.13D+00  1.36D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  1.98D+00  1.39D+00
                    CP:  1.20D+00
 E= -2905.10409496473     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10409496474     IErMin=12 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 3.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-04 0.124D-02-0.253D-02-0.151D-01-0.116D-01 0.340D-01
 Coeff-Com:  0.330D-01-0.126D-01-0.882D-01-0.770D-01 0.308D+00 0.831D+00
 Coeff:     -0.444D-04 0.124D-02-0.253D-02-0.151D-01-0.116D-01 0.340D-01
 Coeff:      0.330D-01-0.126D-01-0.882D-01-0.770D-01 0.308D+00 0.831D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.08D-09 MaxDP=3.47D-07 DE= 1.09D-11 OVMax= 1.78D-07

 Error on total polarization charges =  0.01649
 SCF Done:  E(UBHandHLYP) =  -2905.10409496     A.U. after   12 cycles
            NFock= 12  Conv=0.21D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900700746316D+03 PE=-1.120577720728D+04 EE= 3.234262210568D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 07:57:58 2021, MaxMem=  4294967296 cpu:      5431.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12075161D+03


 **** Warning!!: The largest beta MO coefficient is  0.11944760D+03

 Leave Link  801 at Wed Aug  4 07:57:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 07:58:01 2021, MaxMem=  4294967296 cpu:        37.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 07:58:01 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 08:12:44 2021, MaxMem=  4294967296 cpu:     13936.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.51D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 4.94D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.16D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-05 5.52D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-07 4.42D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.52D-09 3.46D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-11 2.98D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.84D-15 5.19D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.28D-16 1.50D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-15 3.44D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 4.24D-16 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 09:39:52 2021, MaxMem=  4294967296 cpu:     83478.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Wed Aug  4 09:40:15 2021, MaxMem=  4294967296 cpu:       357.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 09:40:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 09:50:13 2021, MaxMem=  4294967296 cpu:      9557.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.09568004D-01-4.49166599D+00 6.81221962D-01
 Polarizability= 2.40048451D+02-5.67873434D+00 2.10759226D+02
                 7.52257502D+00-1.77060942D+00 1.99461714D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000008   -0.000000369   -0.000001687
      2        6          -0.000000148   -0.000001415    0.000001857
      3        6          -0.000000423    0.000000739    0.000006646
      4        1          -0.000000520   -0.000000015    0.000008109
      5        1          -0.000000549   -0.000000305    0.000009074
      6        1          -0.000000189    0.000004645    0.000006417
      7        6          -0.000000009   -0.000000181   -0.000000045
      8        1           0.000000134   -0.000001780   -0.000003419
      9        1           0.000000161    0.000003563   -0.000000375
     10        1          -0.000000195   -0.000001478    0.000002358
     11        6           0.000000456    0.000004697   -0.000002281
     12        8           0.000000413    0.000005839   -0.000002608
     13        7          -0.000000016   -0.000002962   -0.000000605
     14        1          -0.000000088   -0.000003426    0.000002734
     15        1          -0.000000121   -0.000006412   -0.000001816
     16       29           0.000000130   -0.000000566   -0.000003792
     17        1          -0.000000466   -0.000003293    0.000005584
     18        1          -0.000000162    0.000002426    0.000004364
     19        1           0.000000095    0.000000427   -0.000001413
     20        6          -0.000000146   -0.000000545    0.000002056
     21        6          -0.000000189   -0.000002184    0.000002040
     22        1           0.000000064   -0.000005506   -0.000004846
     23        6          -0.000000184   -0.000006379   -0.000001223
     24        1          -0.000000295   -0.000007791   -0.000001138
     25        8           0.000000523    0.000005774   -0.000005134
     26        6           0.000000003    0.000001851    0.000001072
     27        1          -0.000000325   -0.000003367    0.000003296
     28        7          -0.000000085    0.000000309    0.000001974
     29        6           0.000000397    0.000003483   -0.000003865
     30        8           0.000000366    0.000002730   -0.000006658
     31        1           0.000000759    0.000006678   -0.000008371
     32        1          -0.000000337   -0.000009180   -0.000000181
     33       17           0.000000499   -0.000003111   -0.000011090
     34        1          -0.000000341   -0.000005180    0.000002292
     35        1           0.000000239   -0.000001486   -0.000005155
     36        8           0.000000399    0.000007562   -0.000002514
     37        1           0.000000591    0.000010694   -0.000003033
     38        1           0.000000011    0.000004793    0.000003272
     39        1          -0.000000281   -0.000002325    0.000004225
     40        1          -0.000000179    0.000003045    0.000003883
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011090 RMS     0.000003571
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 09:50:14 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000255 RMS     0.000000055
 Search for a local minimum.
 Step number  19 out of a maximum of  236
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54595D-07 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.67D-07 DEPred=-2.90D-09 R=-5.74D+01
 Trust test=-5.74D+01 RLast= 2.45D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1  1  0  0  0 -1  0  0 -1  1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00108   0.00137   0.00193   0.00237   0.00250
     Eigenvalues ---    0.00260   0.00276   0.00359   0.00378   0.00521
     Eigenvalues ---    0.00710   0.01035   0.01410   0.01839   0.01990
     Eigenvalues ---    0.02051   0.02443   0.02899   0.03196   0.03645
     Eigenvalues ---    0.03736   0.03876   0.03880   0.04132   0.04403
     Eigenvalues ---    0.04522   0.04569   0.04580   0.04629   0.04726
     Eigenvalues ---    0.04749   0.04800   0.04813   0.04848   0.04885
     Eigenvalues ---    0.04899   0.04996   0.05021   0.05065   0.05249
     Eigenvalues ---    0.05602   0.05713   0.05898   0.05988   0.06172
     Eigenvalues ---    0.06360   0.07287   0.08528   0.09552   0.10270
     Eigenvalues ---    0.11239   0.12637   0.12729   0.12969   0.13091
     Eigenvalues ---    0.13486   0.13502   0.14001   0.14222   0.14725
     Eigenvalues ---    0.15234   0.15304   0.15530   0.15624   0.16092
     Eigenvalues ---    0.16122   0.16984   0.17206   0.19143   0.19576
     Eigenvalues ---    0.19728   0.20569   0.20682   0.21322   0.25040
     Eigenvalues ---    0.25481   0.26268   0.27289   0.27943   0.30505
     Eigenvalues ---    0.30510   0.31411   0.31635   0.32150   0.34052
     Eigenvalues ---    0.34315   0.34858   0.34924   0.34994   0.35068
     Eigenvalues ---    0.35175   0.35273   0.35299   0.35462   0.35491
     Eigenvalues ---    0.35727   0.35747   0.36155   0.36184   0.36248
     Eigenvalues ---    0.36312   0.36547   0.38516   0.46974   0.47052
     Eigenvalues ---    0.47430   0.47475   0.48406   0.50352   0.55036
     Eigenvalues ---    0.55070   0.70741   0.80975   0.89015
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.29231202D-12.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.34D-05 SmlDif=  1.00D-05
 RMS Error=  0.3204206598D-06 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11723   -0.13054    0.01126    0.00203    0.00002
 Iteration  1 RMS(Cart)=  0.00001953 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.16D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91539   0.00000   0.00000   0.00000   0.00000   2.91539
    R2        2.86347   0.00000   0.00000   0.00000   0.00000   2.86347
    R3        2.78778   0.00000   0.00000   0.00000   0.00000   2.78778
    R4        2.05347   0.00000   0.00000   0.00000   0.00000   2.05347
    R5        2.88306   0.00000   0.00000   0.00000   0.00000   2.88306
    R6        2.88194   0.00000   0.00000   0.00000   0.00000   2.88194
    R7        2.05624   0.00000   0.00000   0.00000   0.00000   2.05624
    R8        2.05401   0.00000   0.00000   0.00000   0.00000   2.05401
    R9        2.05000   0.00000   0.00000   0.00000   0.00000   2.05000
   R10        2.05251   0.00000   0.00000   0.00000   0.00000   2.05251
   R11        2.05250   0.00000   0.00000   0.00000   0.00000   2.05250
   R12        2.04668   0.00000   0.00000   0.00000   0.00000   2.04668
   R13        2.05117   0.00000   0.00000   0.00000   0.00000   2.05117
   R14        2.28011   0.00000   0.00000   0.00000   0.00000   2.28011
   R15        2.47189   0.00000   0.00000   0.00000   0.00000   2.47189
   R16        1.90754   0.00000   0.00000   0.00000   0.00000   1.90754
   R17        1.90594   0.00000   0.00000   0.00000   0.00000   1.90594
   R18        3.86959   0.00000   0.00000   0.00000   0.00000   3.86959
   R19        3.92407   0.00000   0.00000   0.00000   0.00001   3.92408
   R20        3.83896   0.00000   0.00000   0.00000  -0.00001   3.83896
   R21        4.29753   0.00000   0.00000   0.00000   0.00000   4.29754
   R22        2.05639   0.00000   0.00000   0.00000   0.00000   2.05639
   R23        2.05154   0.00000   0.00000   0.00000   0.00000   2.05154
   R24        2.04862   0.00000   0.00000   0.00000   0.00000   2.04862
   R25        2.87978   0.00000   0.00000   0.00000   0.00000   2.87978
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.88144   0.00000   0.00000   0.00000   0.00000   2.88144
   R28        2.92272   0.00000   0.00000   0.00000   0.00000   2.92272
   R29        2.05445   0.00000   0.00000   0.00000   0.00000   2.05445
   R30        2.05170   0.00000   0.00000   0.00000   0.00000   2.05170
   R31        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R32        2.45006   0.00000   0.00000   0.00000   0.00000   2.45006
   R33        1.81697   0.00000   0.00000   0.00000   0.00000   1.81697
   R34        2.78893   0.00000   0.00000   0.00000   0.00000   2.78893
   R35        2.84622   0.00000   0.00000   0.00000   0.00000   2.84622
   R36        2.04889   0.00000   0.00000   0.00000   0.00000   2.04889
   R37        1.90571   0.00000   0.00000   0.00000   0.00000   1.90571
   R38        1.90729   0.00000   0.00000   0.00000   0.00000   1.90729
   R39        2.29843   0.00000   0.00000   0.00000   0.00000   2.29843
   R40        1.81486   0.00000   0.00000   0.00000   0.00000   1.81486
    A1        2.02799   0.00000   0.00000   0.00000   0.00000   2.02799
    A2        1.96045   0.00000   0.00000   0.00000   0.00000   1.96045
    A3        1.89618   0.00000   0.00000   0.00000   0.00000   1.89618
    A4        1.88090   0.00000   0.00000   0.00000   0.00000   1.88090
    A5        1.82518   0.00000   0.00000   0.00000   0.00000   1.82518
    A6        1.86170   0.00000   0.00000   0.00000   0.00000   1.86170
    A7        1.97074   0.00000   0.00000   0.00000   0.00000   1.97074
    A8        1.97268   0.00000   0.00000   0.00000   0.00000   1.97268
    A9        1.81348   0.00000   0.00000   0.00000   0.00000   1.81348
   A10        1.94754   0.00000   0.00000   0.00000   0.00000   1.94754
   A11        1.88474   0.00000   0.00000   0.00000   0.00000   1.88474
   A12        1.86417   0.00000   0.00000   0.00000   0.00000   1.86417
   A13        1.96871   0.00000   0.00000   0.00000   0.00000   1.96871
   A14        1.91509   0.00000   0.00000   0.00000   0.00000   1.91509
   A15        1.94272   0.00000   0.00000   0.00000   0.00000   1.94271
   A16        1.86749   0.00000   0.00000   0.00000   0.00000   1.86749
   A17        1.88713   0.00000   0.00000   0.00000   0.00000   1.88713
   A18        1.87905   0.00000   0.00000   0.00000   0.00000   1.87906
   A19        1.94145   0.00000   0.00000   0.00000   0.00000   1.94145
   A20        1.95292   0.00000   0.00000   0.00000   0.00000   1.95292
   A21        1.90766   0.00000   0.00000   0.00000   0.00000   1.90766
   A22        1.89140   0.00000   0.00000   0.00000   0.00000   1.89140
   A23        1.88181   0.00000   0.00000   0.00000   0.00000   1.88181
   A24        1.88646   0.00000   0.00000   0.00000   0.00000   1.88646
   A25        2.14691   0.00000   0.00000   0.00000   0.00000   2.14691
   A26        1.99238   0.00000   0.00000   0.00000   0.00000   1.99238
   A27        2.14296   0.00000   0.00000   0.00000   0.00000   2.14296
   A28        1.91208   0.00000   0.00000   0.00000   0.00000   1.91209
   A29        1.89665   0.00000   0.00000   0.00000   0.00000   1.89665
   A30        1.97202   0.00000   0.00000   0.00000   0.00000   1.97202
   A31        1.84958   0.00000   0.00000   0.00000   0.00000   1.84958
   A32        1.94864   0.00000   0.00000   0.00000   0.00000   1.94864
   A33        1.87982   0.00000   0.00000   0.00000   0.00000   1.87981
   A34        1.69005   0.00000   0.00000   0.00000   0.00000   1.69005
   A35        1.60982   0.00000   0.00000   0.00000   0.00000   1.60982
   A36        1.38285   0.00000   0.00000   0.00000   0.00000   1.38285
   A37        2.81949   0.00000   0.00000   0.00000   0.00000   2.81950
   A38        1.62665   0.00000   0.00000   0.00000   0.00000   1.62665
   A39        1.89011   0.00000   0.00000   0.00000   0.00000   1.89011
   A40        1.94531   0.00000   0.00000   0.00000   0.00000   1.94531
   A41        1.88439   0.00000   0.00000   0.00000   0.00000   1.88439
   A42        1.95433   0.00000   0.00000   0.00000   0.00000   1.95433
   A43        1.88321   0.00000   0.00000   0.00000   0.00000   1.88321
   A44        1.90422   0.00000   0.00000   0.00000   0.00000   1.90422
   A45        1.86933   0.00000   0.00000   0.00000   0.00000   1.86933
   A46        1.89185   0.00000   0.00000   0.00000   0.00000   1.89185
   A47        1.81144   0.00000   0.00000   0.00000   0.00000   1.81144
   A48        1.94654   0.00000   0.00000   0.00000   0.00000   1.94654
   A49        1.96158   0.00000   0.00000   0.00000   0.00000   1.96158
   A50        1.97368   0.00000   0.00000   0.00000   0.00000   1.97368
   A51        1.94741   0.00000   0.00000   0.00000   0.00000   1.94741
   A52        1.96712   0.00000   0.00000   0.00000   0.00000   1.96712
   A53        1.91038   0.00000   0.00000   0.00000   0.00000   1.91038
   A54        1.88885   0.00000   0.00000   0.00000   0.00000   1.88885
   A55        1.87506   0.00000   0.00000   0.00000   0.00000   1.87506
   A56        1.87126   0.00000   0.00000   0.00000   0.00000   1.87126
   A57        1.93245   0.00000   0.00000   0.00000   0.00000   1.93245
   A58        1.94761   0.00000   0.00000   0.00000   0.00000   1.94761
   A59        1.97304   0.00000   0.00000   0.00000   0.00000   1.97305
   A60        1.88537   0.00000   0.00000   0.00000   0.00000   1.88536
   A61        1.85971   0.00000   0.00000   0.00000   0.00000   1.85971
   A62        1.92283   0.00000   0.00000   0.00000   0.00000   1.92283
   A63        1.87403   0.00000   0.00000   0.00000   0.00000   1.87403
   A64        1.97039   0.00000   0.00000   0.00000   0.00000   1.97038
   A65        1.97171   0.00000   0.00000   0.00000   0.00000   1.97171
   A66        1.84186   0.00000   0.00000   0.00000   0.00000   1.84186
   A67        1.91611   0.00000   0.00000   0.00000   0.00000   1.91611
   A68        1.90982   0.00000   0.00000   0.00000   0.00000   1.90982
   A69        1.84764   0.00000   0.00000   0.00000   0.00000   1.84764
   A70        2.01279   0.00000   0.00000   0.00000   0.00000   2.01279
   A71        2.13801   0.00000   0.00000   0.00000   0.00000   2.13801
   A72        2.13239   0.00000   0.00000   0.00000   0.00000   2.13239
   A73        2.03490   0.00000   0.00000   0.00000   0.00000   2.03490
   A74        1.91801   0.00000   0.00000   0.00000   0.00000   1.91801
   A75        3.07289   0.00000   0.00000   0.00000   0.00000   3.07289
   A76        3.24479   0.00000   0.00000   0.00000   0.00000   3.24479
    D1       -0.88407   0.00000   0.00001   0.00000   0.00001  -0.88406
    D2        1.34740   0.00000   0.00001   0.00000   0.00001   1.34741
    D3       -2.92169   0.00000   0.00001   0.00000   0.00001  -2.92168
    D4        1.29282   0.00000   0.00001   0.00000   0.00001   1.29283
    D5       -2.75889   0.00000   0.00001   0.00000   0.00001  -2.75888
    D6       -0.74479   0.00000   0.00001   0.00000   0.00001  -0.74478
    D7       -2.93507   0.00000   0.00001   0.00000   0.00001  -2.93505
    D8       -0.70359   0.00000   0.00001   0.00000   0.00001  -0.70358
    D9        1.31050   0.00000   0.00001   0.00000   0.00001   1.31051
   D10        2.41277   0.00000  -0.00001   0.00000  -0.00002   2.41275
   D11       -0.77408   0.00000  -0.00001   0.00000  -0.00002  -0.77410
   D12        0.19573   0.00000  -0.00001   0.00000  -0.00002   0.19571
   D13       -2.99112   0.00000  -0.00001   0.00000  -0.00001  -2.99114
   D14       -1.78061   0.00000  -0.00002   0.00000  -0.00002  -1.78063
   D15        1.31572   0.00000  -0.00001   0.00000  -0.00002   1.31571
   D16       -0.64665   0.00000   0.00002   0.00000   0.00002  -0.64663
   D17        1.36672   0.00000   0.00002   0.00000   0.00002   1.36674
   D18       -2.83122   0.00000   0.00002   0.00000   0.00002  -2.83120
   D19        1.60917   0.00000   0.00002   0.00000   0.00002   1.60919
   D20       -2.66065   0.00000   0.00002   0.00000   0.00002  -2.66063
   D21       -0.57540   0.00000   0.00002   0.00000   0.00002  -0.57538
   D22       -2.72229   0.00000   0.00002   0.00000   0.00002  -2.72227
   D23       -0.70893   0.00000   0.00002   0.00000   0.00002  -0.70890
   D24        1.37633   0.00000   0.00002   0.00000   0.00002   1.37635
   D25       -0.93382   0.00000   0.00001   0.00000   0.00001  -0.93381
   D26       -3.01400   0.00000   0.00001   0.00000   0.00001  -3.01399
   D27        1.19107   0.00000   0.00001   0.00000   0.00001   1.19108
   D28        3.10480   0.00000   0.00001   0.00000   0.00001   3.10481
   D29        1.02462   0.00000   0.00001   0.00000   0.00001   1.02463
   D30       -1.05350   0.00000   0.00001   0.00000   0.00001  -1.05349
   D31        1.06114   0.00000   0.00001   0.00000   0.00001   1.06116
   D32       -1.01903   0.00000   0.00001   0.00000   0.00001  -1.01902
   D33       -3.09715   0.00000   0.00001   0.00000   0.00001  -3.09714
   D34        0.90000   0.00000   0.00001   0.00000   0.00001   0.90001
   D35       -1.21830   0.00000   0.00001   0.00000   0.00001  -1.21829
   D36        2.97598   0.00000   0.00001   0.00000   0.00001   2.97598
   D37       -3.13964   0.00000   0.00000   0.00000   0.00000  -3.13964
   D38        1.02524   0.00000   0.00000   0.00000   0.00000   1.02525
   D39       -1.06367   0.00000   0.00001   0.00000   0.00001  -1.06367
   D40       -1.08358   0.00000   0.00001   0.00000   0.00001  -1.08357
   D41        3.08131   0.00000   0.00001   0.00000   0.00001   3.08131
   D42        0.99239   0.00000   0.00001   0.00000   0.00001   0.99240
   D43       -3.08748   0.00000   0.00000   0.00000   0.00000  -3.08748
   D44        0.00897   0.00000   0.00000   0.00000   0.00000   0.00897
   D45        2.13747   0.00000  -0.00002   0.00000  -0.00002   2.13745
   D46       -1.28517   0.00000  -0.00002   0.00000  -0.00002  -1.28519
   D47       -0.02717   0.00000  -0.00002   0.00000  -0.00003  -0.02720
   D48        2.83337   0.00000  -0.00002   0.00000  -0.00002   2.83334
   D49       -2.05079   0.00000  -0.00002   0.00000  -0.00002  -2.05081
   D50        0.80975   0.00000  -0.00002   0.00000  -0.00002   0.80973
   D51        2.19740   0.00000  -0.00002   0.00000  -0.00002   2.19738
   D52        0.07503   0.00000  -0.00002   0.00000  -0.00003   0.07500
   D53       -1.96528   0.00000  -0.00002   0.00000  -0.00002  -1.96530
   D54        3.02020   0.00000   0.00000   0.00000   0.00000   3.02020
   D55        0.83302   0.00000   0.00001   0.00000   0.00000   0.83302
   D56       -1.17775   0.00000   0.00001   0.00000   0.00000  -1.17775
   D57       -0.22460   0.00000   0.00000   0.00000   0.00001  -0.22459
   D58       -2.41178   0.00000   0.00001   0.00000   0.00001  -2.41177
   D59        1.86065   0.00000   0.00000   0.00000   0.00001   1.86065
   D60        0.94512   0.00000   0.00001  -0.00001   0.00000   0.94512
   D61       -1.24206   0.00000   0.00001  -0.00001   0.00000  -1.24206
   D62        3.03036   0.00000   0.00001  -0.00001   0.00000   3.03036
   D63        0.09314   0.00000   0.00000   0.00000   0.00000   0.09313
   D64       -2.75225   0.00000   0.00000   0.00000   0.00000  -2.75226
   D65       -1.07845   0.00000   0.00000   0.00000   0.00000  -1.07846
   D66        3.13746   0.00000   0.00000   0.00000   0.00000   3.13745
   D67        0.90001   0.00000   0.00000   0.00000  -0.00001   0.90001
   D68        3.08437   0.00000   0.00000   0.00000   0.00000   3.08436
   D69        1.01709   0.00000   0.00000   0.00000   0.00000   1.01709
   D70       -1.22036   0.00000   0.00000   0.00000  -0.00001  -1.22036
   D71        1.00089   0.00000   0.00000   0.00000   0.00000   1.00089
   D72       -1.06638   0.00000   0.00000   0.00000   0.00000  -1.06639
   D73        2.97936   0.00000   0.00000   0.00000  -0.00001   2.97935
   D74       -3.13108   0.00000   0.00000   0.00000   0.00000  -3.13109
   D75        1.02265   0.00000   0.00000   0.00000   0.00000   1.02265
   D76       -1.05804   0.00000   0.00000   0.00000   0.00000  -1.05805
   D77       -1.07733   0.00000   0.00000   0.00000   0.00000  -1.07734
   D78        3.07641   0.00000   0.00000   0.00000   0.00000   3.07640
   D79        0.99571   0.00000   0.00000   0.00000   0.00000   0.99571
   D80        1.15363   0.00000   0.00000   0.00000   0.00000   1.15363
   D81       -0.97582   0.00000   0.00000   0.00000   0.00000  -0.97582
   D82       -3.05651   0.00000   0.00000   0.00000   0.00000  -3.05651
   D83       -0.90992   0.00000  -0.00001   0.00000  -0.00001  -0.90993
   D84       -3.00587   0.00000  -0.00001   0.00000  -0.00001  -3.00588
   D85        1.20623   0.00000  -0.00001   0.00000  -0.00001   1.20621
   D86       -2.92370   0.00000  -0.00001   0.00000  -0.00001  -2.92372
   D87        1.26353   0.00000  -0.00001   0.00000  -0.00001   1.26352
   D88       -0.80756   0.00000  -0.00001   0.00000  -0.00001  -0.80757
   D89        1.13639   0.00000  -0.00001   0.00000  -0.00001   1.13638
   D90       -0.95955   0.00000  -0.00001   0.00000  -0.00002  -0.95957
   D91       -3.03064   0.00000  -0.00001   0.00000  -0.00001  -3.03066
   D92        3.12559   0.00000   0.00000   0.00000   0.00000   3.12560
   D93       -0.01391   0.00000   0.00000   0.00000   0.00000  -0.01391
   D94       -1.86627   0.00000  -0.00001   0.00000  -0.00001  -1.86628
   D95        0.35068   0.00000  -0.00001   0.00000  -0.00001   0.35068
   D96        2.37136   0.00000  -0.00001   0.00000  -0.00001   2.37135
   D97        0.29512   0.00000  -0.00001   0.00000  -0.00001   0.29511
   D98        2.51207   0.00000  -0.00001   0.00000  -0.00001   2.51207
   D99       -1.75044   0.00000  -0.00001   0.00000  -0.00001  -1.75044
   D100       2.32269   0.00000  -0.00001   0.00000  -0.00001   2.32268
   D101      -1.74354   0.00000  -0.00001   0.00000  -0.00001  -1.74355
   D102       0.27713   0.00000  -0.00001   0.00000  -0.00001   0.27713
   D103      -1.23884   0.00000   0.00000   0.00000   0.00000  -1.23884
   D104       1.90067   0.00000   0.00001   0.00000   0.00001   1.90068
   D105       2.89881   0.00000   0.00000   0.00000   0.00000   2.89881
   D106      -0.24487   0.00000   0.00001   0.00000   0.00000  -0.24487
   D107       0.83882   0.00000   0.00000   0.00000   0.00000   0.83882
   D108      -2.30486   0.00000   0.00001   0.00000   0.00000  -2.30485
   D109      -3.07920   0.00000   0.00000   0.00000   0.00000  -3.07920
   D110       0.06463   0.00000   0.00000   0.00000   0.00000   0.06463
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000116     0.001800     YES
 RMS     Displacement     0.000020     0.001200     YES
 Predicted change in Energy=-1.058863D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5428         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5153         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4752         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0867         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5257         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5251         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0881         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0869         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0848         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0861         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0861         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0831         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0854         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2066         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3081         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0094         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0086         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0477         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0765         -DE/DX =    0.0                 !
 ! R20   R(16,30)                2.0315         -DE/DX =    0.0                 !
 ! R21   R(16,33)                2.2742         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0882         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.0856         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0841         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5239         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0849         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5248         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5466         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0872         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0857         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0846         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.2965         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9615         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4758         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.5062         -DE/DX =    0.0                 !
 ! R36   R(26,38)                1.0842         -DE/DX =    0.0                 !
 ! R37   R(28,39)                1.0085         -DE/DX =    0.0                 !
 ! R38   R(28,40)                1.0093         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2163         -DE/DX =    0.0                 !
 ! R40   R(36,37)                0.9604         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             116.1952         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.3253         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.6429         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.7677         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.5751         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.6674         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9151         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              113.0261         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.905          -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.5856         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             107.9878         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             106.809          -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.799          -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.7267         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.3094         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              106.9993         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.1243         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.6619         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              111.2367         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.894          -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.3007         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.3694         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.8196         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             108.0862         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.0088         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1551         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7826         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            109.5544         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            108.67           -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            112.9884         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           105.9729         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           111.6489         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.7057         -DE/DX =    0.0                 !
 ! A34   A(13,16,28)            96.8325         -DE/DX =    0.0                 !
 ! A35   A(13,16,33)            92.2362         -DE/DX =    0.0                 !
 ! A36   A(28,16,30)            79.2312         -DE/DX =    0.0                 !
 ! A37   A(28,16,33)           161.5451         -DE/DX =    0.0                 !
 ! A38   A(30,16,33)            93.2002         -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.2952         -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           111.4578         -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           107.9677         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           111.9749         -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           107.8999         -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.1038         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           107.1049         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           108.3952         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           103.7878         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           111.5285         -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           112.3905         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           113.0833         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           111.5782         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           112.7074         -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.4565         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.2233         -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           107.4331         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           107.2154         -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           110.7211         -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           111.5897         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           113.0472         -DE/DX =    0.0                 !
 ! A60   A(21,26,38)           108.0235         -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           106.5536         -DE/DX =    0.0                 !
 ! A62   A(28,26,38)           110.1702         -DE/DX =    0.0                 !
 ! A63   A(29,26,38)           107.374          -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           112.8948         -DE/DX =    0.0                 !
 ! A65   A(16,28,39)           112.9705         -DE/DX =    0.0                 !
 ! A66   A(16,28,40)           105.5309         -DE/DX =    0.0                 !
 ! A67   A(26,28,39)           109.7851         -DE/DX =    0.0                 !
 ! A68   A(26,28,40)           109.4247         -DE/DX =    0.0                 !
 ! A69   A(39,28,40)           105.8622         -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           115.3244         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.4987         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           122.1768         -DE/DX =    0.0                 !
 ! A73   A(16,30,29)           116.5912         -DE/DX =    0.0                 !
 ! A74   A(11,36,37)           109.894          -DE/DX =    0.0                 !
 ! A75   L(13,16,30,28,-1)     176.0637         -DE/DX =    0.0                 !
 ! A76   L(13,16,30,28,-2)     185.9128         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -50.6536         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            77.2005         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)         -167.4004         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)            74.0733         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)          -158.0726         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)          -42.6735         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)          -168.167          -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           -40.3129         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)           75.0862         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)          138.2413         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)          -44.3517         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          11.2143         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)        -171.3788         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)        -102.0215         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)          75.3854         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -37.0503         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           78.3071         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)         -162.2168         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)          92.1987         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -152.444          -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)         -32.9678         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)        -155.9757         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         -40.6184         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)          78.8577         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -53.504          -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -172.6893         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             68.2431         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            177.8917         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             58.7064         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -60.3611         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            60.799          -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -58.3863         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -177.4538         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             51.5663         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.8033         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           170.5109         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.8884         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             58.742          -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -60.9438         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -62.0845         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.5459         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           56.86           -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)        -176.8997         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)          0.5138         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,28)         122.4679         -DE/DX =    0.0                 !
 ! D46   D(1,13,16,33)         -73.6351         -DE/DX =    0.0                 !
 ! D47   D(14,13,16,28)         -1.557          -DE/DX =    0.0                 !
 ! D48   D(14,13,16,33)        162.34           -DE/DX =    0.0                 !
 ! D49   D(15,13,16,28)       -117.5016         -DE/DX =    0.0                 !
 ! D50   D(15,13,16,33)         46.3954         -DE/DX =    0.0                 !
 ! D51   D(1,13,30,29)         125.9017         -DE/DX =    0.0                 !
 ! D52   D(14,13,30,29)          4.2987         -DE/DX =    0.0                 !
 ! D53   D(15,13,30,29)       -112.602          -DE/DX =    0.0                 !
 ! D54   D(13,16,28,26)        173.0444         -DE/DX =    0.0                 !
 ! D55   D(13,16,28,39)         47.7283         -DE/DX =    0.0                 !
 ! D56   D(13,16,28,40)        -67.48           -DE/DX =    0.0                 !
 ! D57   D(30,16,28,26)        -12.8684         -DE/DX =    0.0                 !
 ! D58   D(30,16,28,39)       -138.1846         -DE/DX =    0.0                 !
 ! D59   D(30,16,28,40)        106.6072         -DE/DX =    0.0                 !
 ! D60   D(33,16,28,26)         54.1513         -DE/DX =    0.0                 !
 ! D61   D(33,16,28,39)        -71.1649         -DE/DX =    0.0                 !
 ! D62   D(33,16,28,40)        173.6268         -DE/DX =    0.0                 !
 ! D63   D(28,16,30,29)          5.3364         -DE/DX =    0.0                 !
 ! D64   D(33,16,30,29)       -157.6924         -DE/DX =    0.0                 !
 ! D65   D(18,20,21,17)        -61.7907         -DE/DX =    0.0                 !
 ! D66   D(18,20,21,23)        179.7631         -DE/DX =    0.0                 !
 ! D67   D(18,20,21,26)         51.5668         -DE/DX =    0.0                 !
 ! D68   D(19,20,21,17)        176.7211         -DE/DX =    0.0                 !
 ! D69   D(19,20,21,23)         58.275          -DE/DX =    0.0                 !
 ! D70   D(19,20,21,26)        -69.9213         -DE/DX =    0.0                 !
 ! D71   D(27,20,21,17)         57.347          -DE/DX =    0.0                 !
 ! D72   D(27,20,21,23)        -61.0991         -DE/DX =    0.0                 !
 ! D73   D(27,20,21,26)        170.7046         -DE/DX =    0.0                 !
 ! D74   D(17,21,23,22)       -179.3979         -DE/DX =    0.0                 !
 ! D75   D(17,21,23,24)         58.5938         -DE/DX =    0.0                 !
 ! D76   D(17,21,23,32)        -60.6214         -DE/DX =    0.0                 !
 ! D77   D(20,21,23,22)        -61.7266         -DE/DX =    0.0                 !
 ! D78   D(20,21,23,24)        176.2651         -DE/DX =    0.0                 !
 ! D79   D(20,21,23,32)         57.0499         -DE/DX =    0.0                 !
 ! D80   D(26,21,23,22)         66.0982         -DE/DX =    0.0                 !
 ! D81   D(26,21,23,24)        -55.9101         -DE/DX =    0.0                 !
 ! D82   D(26,21,23,32)       -175.1253         -DE/DX =    0.0                 !
 ! D83   D(17,21,26,28)        -52.1345         -DE/DX =    0.0                 !
 ! D84   D(17,21,26,29)       -172.2235         -DE/DX =    0.0                 !
 ! D85   D(17,21,26,38)         69.1118         -DE/DX =    0.0                 !
 ! D86   D(20,21,26,28)       -167.5159         -DE/DX =    0.0                 !
 ! D87   D(20,21,26,29)         72.3952         -DE/DX =    0.0                 !
 ! D88   D(20,21,26,38)        -46.2695         -DE/DX =    0.0                 !
 ! D89   D(23,21,26,28)         65.1106         -DE/DX =    0.0                 !
 ! D90   D(23,21,26,29)        -54.9784         -DE/DX =    0.0                 !
 ! D91   D(23,21,26,38)       -173.6431         -DE/DX =    0.0                 !
 ! D92   D(31,25,29,26)        179.0834         -DE/DX =    0.0                 !
 ! D93   D(31,25,29,30)         -0.7968         -DE/DX =    0.0                 !
 ! D94   D(21,26,28,16)       -106.9294         -DE/DX =    0.0                 !
 ! D95   D(21,26,28,39)         20.0928         -DE/DX =    0.0                 !
 ! D96   D(21,26,28,40)        135.869          -DE/DX =    0.0                 !
 ! D97   D(29,26,28,16)         16.909          -DE/DX =    0.0                 !
 ! D98   D(29,26,28,39)        143.9311         -DE/DX =    0.0                 !
 ! D99   D(29,26,28,40)       -100.2926         -DE/DX =    0.0                 !
 ! D100  D(38,26,28,16)        133.0802         -DE/DX =    0.0                 !
 ! D101  D(38,26,28,39)        -99.8976         -DE/DX =    0.0                 !
 ! D102  D(38,26,28,40)         15.8786         -DE/DX =    0.0                 !
 ! D103  D(21,26,29,25)        -70.9802         -DE/DX =    0.0                 !
 ! D104  D(21,26,29,30)        108.9004         -DE/DX =    0.0                 !
 ! D105  D(28,26,29,25)        166.0893         -DE/DX =    0.0                 !
 ! D106  D(28,26,29,30)        -14.0301         -DE/DX =    0.0                 !
 ! D107  D(38,26,29,25)         48.0607         -DE/DX =    0.0                 !
 ! D108  D(38,26,29,30)       -132.0587         -DE/DX =    0.0                 !
 ! D109  D(25,29,30,16)       -176.425          -DE/DX =    0.0                 !
 ! D110  D(26,29,30,16)          3.703          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   27       0.445 Angstoms.
 Leave Link  103 at Wed Aug  4 09:50:17 2021, MaxMem=  4294967296 cpu:        44.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.679914   -0.084262   -0.386731
      2          6           0       -3.829801   -1.052440   -0.733840
      3          6           0       -3.670819   -2.422008   -0.080677
      4          1           0       -2.706822   -2.878770   -0.289260
      5          1           0       -4.430487   -3.098150   -0.458244
      6          1           0       -3.789867   -2.361457    0.997218
      7          6           0       -5.209503   -0.460150   -0.466593
      8          1           0       -5.317207    0.513575   -0.935584
      9          1           0       -5.404137   -0.351897    0.593317
     10          1           0       -5.968015   -1.115268   -0.883301
     11          6           0       -2.349489    0.061558    1.084882
     12          8           0       -1.218708    0.110190    1.502978
     13          7           0       -1.431348   -0.419417   -1.097403
     14          1           0       -1.337608   -1.422467   -1.161003
     15          1           0       -1.500912   -0.086407   -2.046876
     16         29           0        0.224300    0.442132   -0.255006
     17          1           0        3.430141   -2.402907   -0.848350
     18          1           0        5.173212   -2.122248    0.887933
     19          1           0        5.470727   -0.481629    0.328839
     20          6           0        5.108962   -1.459133    0.030760
     21          6           0        3.690001   -1.397973   -0.521619
     22          1           0        3.857438    0.558487   -1.454605
     23          6           0        3.596722   -0.462498   -1.722106
     24          1           0        2.608190   -0.453992   -2.171002
     25          8           0        3.734444    0.654741    1.759808
     26          6           0        2.644284   -1.084636    0.574001
     27          1           0        5.773061   -1.840356   -0.737813
     28          7           0        1.268348   -1.318544    0.094226
     29          6           0        2.696525    0.344164    1.047612
     30          8           0        1.825195    1.148476    0.777067
     31          1           0        3.707744    1.581700    2.013798
     32          1           0        4.293955   -0.786060   -2.487271
     33         17           0       -0.331664    2.498926   -1.050171
     34          1           0       -3.746295   -1.182120   -1.810968
     35          1           0       -2.960423    0.916323   -0.704464
     36          8           0       -3.396730    0.184040    1.859043
     37          1           0       -3.117268    0.320404    2.767689
     38          1           0        2.854603   -1.717082    1.429178
     39          1           0        1.285593   -1.931311   -0.706530
     40          1           0        0.743773   -1.807455    0.804482
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542755   0.000000
     3  C    2.557464   1.525652   0.000000
     4  H    2.796337   2.189569   1.086935   0.000000
     5  H    3.486135   2.149814   1.084813   1.745767   0.000000
     6  H    2.886681   2.170641   1.086139   1.759439   1.752564
     7  C    2.558611   1.525059   2.522968   3.484908   2.750632
     8  H    2.759341   2.169212   3.472622   4.328954   3.749490
     9  H    2.907492   2.175003   2.782808   3.799939   3.097689
    10  H    3.481546   2.144352   2.762043   3.754757   2.544894
    11  C    1.515285   2.596163   3.045085   3.265192   4.086017
    12  O    2.396651   3.629445   3.864304   3.789523   4.945236
    13  N    1.475229   2.507085   3.171646   2.885888   4.071728
    14  H    2.047456   2.555467   2.758634   2.180711   3.587155
    15  H    2.036206   2.842712   3.745593   3.512937   4.491854
    16  Cu   2.954472   4.347271   4.837938   4.429564   5.851661
    17  H    6.551487   7.385366   7.142361   6.180723   7.900950
    18  H    8.212779   9.210259   8.901963   8.003315   9.746569
    19  H    8.191635   9.378429   9.354177   8.544041  10.271305
    20  C    7.920301   8.980618   8.833126   7.950111   9.691573
    21  C    6.505371   7.530727   7.444780   6.570091   8.296803
    22  H    6.655108   7.887220   8.212533   7.500819   9.113366
    23  C    6.428254   7.515181   7.703968   6.901165   8.542838
    24  H    5.593243   6.623541   6.904238   6.137577   7.711554
    25  O    6.804245   8.145585   8.227497   7.627207   9.255811
    26  C    5.501895   6.604943   6.488274   5.709507   7.427796
    27  H    8.640597   9.635133   9.484568   8.554994  10.284580
    28  N    4.164559   5.171812   5.063951   4.287581   5.995744
    29  C    5.580949   6.907750   7.033336   6.432005   8.056762
    30  O    4.813530   6.253467   6.609860   6.155886   7.661160
    31  H    7.024254   8.444099   8.652150   8.145338   9.707872
    32  H    7.317079   8.315100   8.479720   7.630306   9.250870
    33  Cl   3.553490   4.994921   6.025402   5.927898   6.962613
    34  H    2.090672   1.088115   2.130006   2.504939   2.443184
    35  H    1.086650   2.152373   3.469615   3.826152   4.282254
    36  O    2.372617   2.905078   3.260234   3.804206   4.148643
    37  H    3.210202   3.827938   3.992547   4.443885   4.880338
    38  H    6.049340   7.057029   6.734814   5.935655   7.651290
    39  H    4.386241   5.190416   5.019810   4.124460   5.839240
    40  H    4.013729   4.884062   4.544206   3.774996   5.480268
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788024   0.000000
     8  H    3.786066   1.086136   0.000000
     9  H    2.609087   1.083056   1.759015   0.000000
    10  H    3.135868   1.085433   1.754825   1.755304   0.000000
    11  C    2.820172   3.295289   3.618556   3.121451   4.283969
    12  O    3.602178   4.486752   4.786126   4.307996   5.454539
    13  N    3.704264   3.830670   3.999570   4.318118   4.594714
    14  H    3.398999   4.049670   4.431284   4.556360   4.648887
    15  H    4.436404   4.048534   4.019833   4.719774   4.729426
    16  Cu   5.053881   5.512268   5.583600   5.747124   6.415997
    17  H    7.452271   8.863604   9.221148   9.183110   9.486019
    18  H    8.966936  10.601796  10.969123  10.728525  11.325997
    19  H    9.473071  10.709831  10.907278  10.878853  11.520225
    20  C    8.996521  10.378634  10.655065  10.586203  11.119945
    21  C    7.693087   8.948950   9.217113   9.221752   9.668920
    22  H    8.545103   9.177321   9.189424   9.528881   9.983355
    23  C    8.097065   8.895275   9.001637   9.294562   9.623611
    24  H    7.389937   8.001335   8.079254   8.476394   8.697514
    25  O    8.142128   9.284074   9.445499   9.267561  10.210615
    26  C    6.573255   7.946999   8.259447   8.081730   8.734779
    27  H    9.733009  11.072273  11.339054  11.354170  11.764344
    28  N    5.242957   6.558499   6.912793   6.760589   7.304919
    29  C    7.028243   8.089809   8.257219   8.143194   8.996256
    30  O    6.625481   7.322659   7.372257   7.385670   8.283446
    31  H    8.532062   9.478333   9.554553   9.422470  10.454048
    32  H    8.942691   9.721372   9.821976  10.184867  10.391782
    33  Cl   6.306686   5.734981   5.367531   6.046340   6.697663
    34  H    3.046087   2.114134   2.471728   3.036164   2.408542
    35  H    3.785173   2.647569   2.402093   3.043740   3.633862
    36  O    2.716036   3.018229   3.406870   2.432894   3.977456
    37  H    3.283189   3.930304   4.311760   3.226400   4.849498
    38  H    6.689603   8.378761   8.794681   8.412442   9.140477
    39  H    5.371040   6.663944   7.044636   6.995472   7.301507
    40  H    4.571428   6.234770   6.719411   6.321395   6.955274
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206580   0.000000
    13  N    2.415923   2.662270   0.000000
    14  H    2.875801   3.075706   1.009426   0.000000
    15  H    3.248059   3.566477   1.008581   1.611364   0.000000
    16  Cu   2.926521   2.298470   2.047698   2.595596   2.542934
    17  H    6.573818   5.784132   5.256456   4.877545   5.578344
    18  H    7.835740   6.798433   7.103618   6.861385   7.569787
    19  H    7.875432   6.817433   7.048168   7.032655   7.375905
    20  C    7.684541   6.683533   6.717843   6.555907   7.063384
    21  C    6.417672   5.519870   5.245694   5.068162   5.567063
    22  H    6.724722   5.891989   5.390283   5.567665   5.429419
    23  C    6.596305   5.823873   5.066912   5.058062   5.121796
    24  H    5.953583   5.334939   4.179913   4.186569   4.127377
    25  O    6.149930   4.989611   6.000239   6.210608   6.515297
    26  C    5.149032   4.148893   4.454984   4.356586   5.004809
    27  H    8.539046   7.596750   7.351998   7.135499   7.596096
    28  N    3.996852   3.195514   3.084926   2.894376   3.710968
    29  C    5.054059   3.948563   4.714178   4.926783   5.232564
    30  O    4.324826   3.297018   4.071485   4.513223   4.534598
    31  H    6.313778   5.166837   6.332006   6.675325   6.811883
    32  H    7.590394   6.864022   5.902987   5.820525   5.853541
    33  Cl   3.817176   3.607142   3.119016   4.049880   3.007409
    34  H    3.447281   4.363600   2.539660   2.506390   2.509578
    35  H    2.074999   2.925102   2.068012   2.883035   2.222096
    36  O    1.308068   2.208171   3.601036   3.992684   4.350112
    37  H    1.867706   2.290898   4.281191   4.651818   5.094913
    38  H    5.510415   4.465001   5.141684   4.936646   5.806252
    39  H    4.516027   3.914227   3.133747   2.710471   3.600667
    40  H    3.624928   2.831358   3.205459   2.888511   4.016324
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.327091   0.000000
    18  H    5.689822   2.476236   0.000000
    19  H    5.359030   3.039913   1.758616   0.000000
    20  C    5.249419   2.117070   1.085631   1.084084   0.000000
    21  C    3.932957   1.088197   2.170558   2.175764   1.523914
    22  H    3.827829   3.052865   3.795403   2.620155   2.800609
    23  C    3.787343   2.134570   3.471655   2.778243   2.520455
    24  H    3.187006   2.494650   4.326603   3.800538   3.480219
    25  O    4.052874   4.030421   3.246827   2.520652   3.057347
    26  C    2.979026   2.092484   2.751484   2.900431   2.551470
    27  H    6.019269   2.412045   1.755657   1.753650   1.084925
    28  N    2.076530   2.595696   4.064956   4.291323   3.843710
    29  C    2.796123   3.417493   3.498951   2.982409   3.178950
    30  O    2.031492   4.222576   4.681788   4.018464   4.259076
    31  H    4.310507   4.913862   4.139371   3.194451   3.891338
    32  H    4.801412   2.458950   3.735036   3.067237   2.730887
    33  Cl   2.274156   6.182222   7.444135   6.667317   6.814328
    34  H    4.563424   7.342900   9.366190   9.488043   9.048993
    35  H    3.251051   7.202589   8.827494   8.608500   8.443834
    36  O    4.200914   7.786426   8.927817   9.023105   8.853781
    37  H    4.507502   7.959945   8.844891   8.963532   8.850333
    38  H    3.796995   2.447188   2.415171   3.095350   2.665379
    39  H    2.638834   2.200364   4.206228   4.548506   3.922334
    40  H    2.540277   3.209826   4.441394   4.932356   4.446892
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.173991   0.000000
    23  C    1.524790   1.087171   0.000000
    24  H    2.186751   1.760387   1.085714   0.000000
    25  O    3.069286   3.218205   3.659360   4.236626   0.000000
    26  C    1.546637   2.878688   2.562480   2.816746   2.370658
    27  H    2.140463   3.152435   2.757495   3.740648   4.076711
    28  N    2.499995   3.553240   3.074606   2.770177   3.570664
    29  C    2.546472   2.766721   3.021985   3.317278   1.296517
    30  O    3.412988   3.075462   3.461129   3.445591   2.203358
    31  H    3.912429   3.619280   4.260052   4.781800   0.961497
    32  H    2.145457   1.750643   1.084575   1.747026   4.519584
    33  Cl   5.624854   4.634377   4.965254   4.314942   5.275437
    34  H    7.550332   7.808551   7.378730   6.406190   8.490345
    35  H    7.043972   6.868333   6.777381   5.919286   7.138789
    36  O    7.641471   7.983949   7.883591   7.259987   7.147381
    37  H    7.753146   8.156653   8.114731   7.600738   6.933511
    38  H    2.146002   3.807899   3.472076   3.823272   2.551270
    39  H    2.469781   3.656925   2.920637   2.465037   4.332131
    40  H    3.256759   4.516201   4.041271   3.763166   3.989884
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.475804   0.000000
    28  N    1.475837   4.610533   0.000000
    29  C    1.506156   4.174320   2.390236   0.000000
    30  O    2.387244   5.178187   2.619644   1.216276   0.000000
    31  H    3.211434   4.852562   4.248155   1.867505   2.293726
    32  H    3.490265   2.521884   4.012725   4.040370   4.526932
    33  Cl   4.933166   7.496306   4.294503   4.267742   3.132819
    34  H    6.821810   9.602244   5.366100   7.211862   6.570472
    35  H    6.086958   9.158282   4.849231   5.949638   5.015074
    36  O    6.305135   9.743044   5.209155   6.149131   5.419346
    37  H    6.323123   9.797723   5.391399   6.062954   5.392236
    38  H    1.084227   3.637092   2.111192   2.102217   3.113896
    39  H    2.050039   4.488499   1.008460   3.200864   3.460826
    40  H    2.046346   5.260560   1.009295   2.915787   3.147658
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.119526   0.000000
    33  Cl   5.152284   5.852584   0.000000
    34  H    8.822145   8.078358   5.078249   0.000000
    35  H    7.231606   7.661756   3.087802   2.499081   0.000000
    36  O    7.242304   8.886967   4.818387   3.931611   2.701513
    37  H    6.981405   9.152327   5.203998   4.859769   3.526410
    38  H    3.457107   4.275173   5.837310   7.372692   6.730660
    39  H    5.060459   3.678706   4.728700   5.205859   5.112501
    40  H    4.661967   4.947997   4.810532   5.233769   4.839107
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960381   0.000000
    38  H    6.548146   6.450288   0.000000
    39  H    5.742911   6.043642   2.658747   0.000000
    40  H    4.714013   4.825931   2.203183   1.609990   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.16D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.720614    0.001620   -0.355669
      2          6           0       -3.882068   -0.951658   -0.705496
      3          6           0       -3.724146   -2.334632   -0.080951
      4          1           0       -2.766391   -2.793992   -0.311437
      5          1           0       -4.493729   -2.998065   -0.460973
      6          1           0       -3.828126   -2.294035    0.999436
      7          6           0       -5.253703   -0.355033   -0.408071
      8          1           0       -5.360717    0.628275   -0.856787
      9          1           0       -5.433160   -0.265872    0.656286
     10          1           0       -6.022510   -0.996700   -0.826835
     11          6           0       -2.369220    0.116750    1.113806
     12          8           0       -1.232551    0.149440    1.517232
     13          7           0       -1.484253   -0.328465   -1.089669
     14          1           0       -1.398635   -1.330732   -1.173767
     15          1           0       -1.564277    0.023255   -2.031541
     16         29           0        0.188848    0.505139   -0.253662
     17          1           0        3.365705   -2.350196   -0.945297
     18          1           0        5.134141   -2.115193    0.772012
     19          1           0        5.435896   -0.466218    0.240455
     20          6           0        5.063069   -1.435253   -0.071329
     21          6           0        3.637227   -1.353579   -0.602948
     22          1           0        3.806132    0.619283   -1.500456
     23          6           0        3.534441   -0.394517   -1.783888
     24          1           0        2.540000   -0.370478   -2.218957
     25          8           0        3.727434    0.654431    1.716594
     26          6           0        2.608754   -1.054138    0.512698
     27          1           0        5.713913   -1.806210   -0.856093
     28          7           0        1.224785   -1.269168    0.047416
     29          6           0        2.677735    0.364872    1.012856
     30          8           0        1.808652    1.180297    0.769742
     31          1           0        3.710879    1.576487    1.988652
     32          1           0        4.218879   -0.708122   -2.564593
     33         17           0       -0.362969    2.580696   -1.001557
     34          1           0       -3.814114   -1.061135   -1.785955
     35          1           0       -2.998167    1.010071   -0.650287
     36          8           0       -3.404955    0.231581    1.904444
     37          1           0       -3.112220    0.348461    2.811624
     38          1           0        2.826073   -1.704395    1.352630
     39          1           0        1.226741   -1.866496   -0.765104
     40          1           0        0.706369   -1.768010    0.755284
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6085242      0.1783511      0.1684866
 Leave Link  202 at Wed Aug  4 09:50:17 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38229-102.74995 -39.75626 -34.83684 -34.83141
 Alpha  occ. eigenvalues --  -34.79998 -19.77536 -19.76122 -19.73657 -19.71348
 Alpha  occ. eigenvalues --  -14.86026 -14.85684 -10.78173 -10.76713 -10.66874
 Alpha  occ. eigenvalues --  -10.66179 -10.61748 -10.60895 -10.58126 -10.57773
 Alpha  occ. eigenvalues --  -10.57605 -10.57137  -9.82661  -7.47731  -7.47408
 Alpha  occ. eigenvalues --   -7.47387  -4.78437  -3.23803  -3.22751  -3.16483
 Alpha  occ. eigenvalues --   -1.32426  -1.30657  -1.22700  -1.20780  -1.08909
 Alpha  occ. eigenvalues --   -1.08425  -0.94468  -0.93661  -0.86992  -0.86217
 Alpha  occ. eigenvalues --   -0.85279  -0.80498  -0.80111  -0.76100  -0.74835
 Alpha  occ. eigenvalues --   -0.70450  -0.69538  -0.67935  -0.65267  -0.64478
 Alpha  occ. eigenvalues --   -0.63672  -0.62294  -0.61323  -0.59716  -0.58552
 Alpha  occ. eigenvalues --   -0.58352  -0.57826  -0.56976  -0.56188  -0.55183
 Alpha  occ. eigenvalues --   -0.54747  -0.54354  -0.53621  -0.52993  -0.52441
 Alpha  occ. eigenvalues --   -0.51871  -0.51304  -0.50009  -0.48151  -0.47962
 Alpha  occ. eigenvalues --   -0.46603  -0.46170  -0.45255  -0.44848  -0.44043
 Alpha  occ. eigenvalues --   -0.43674  -0.42902  -0.42099  -0.41694  -0.41307
 Alpha  occ. eigenvalues --   -0.40863  -0.40596  -0.39907  -0.39103  -0.35333
 Alpha  occ. eigenvalues --   -0.34574  -0.34327
 Alpha virt. eigenvalues --   -0.00415   0.00284   0.01063   0.01436   0.01587
 Alpha virt. eigenvalues --    0.02530   0.02704   0.02887   0.03603   0.04333
 Alpha virt. eigenvalues --    0.04482   0.04601   0.04901   0.05430   0.06013
 Alpha virt. eigenvalues --    0.06179   0.06567   0.06786   0.07406   0.07904
 Alpha virt. eigenvalues --    0.08383   0.08712   0.08800   0.09337   0.09550
 Alpha virt. eigenvalues --    0.09823   0.10204   0.10380   0.10990   0.11465
 Alpha virt. eigenvalues --    0.11604   0.11910   0.12476   0.12573   0.12999
 Alpha virt. eigenvalues --    0.13197   0.13700   0.13811   0.13971   0.14151
 Alpha virt. eigenvalues --    0.14624   0.14860   0.15255   0.15441   0.15648
 Alpha virt. eigenvalues --    0.16005   0.16141   0.16181   0.16230   0.16628
 Alpha virt. eigenvalues --    0.16750   0.17125   0.17410   0.17763   0.17994
 Alpha virt. eigenvalues --    0.18393   0.18616   0.18809   0.19026   0.19715
 Alpha virt. eigenvalues --    0.20079   0.20275   0.20462   0.20937   0.21202
 Alpha virt. eigenvalues --    0.21484   0.21703   0.22174   0.22640   0.22988
 Alpha virt. eigenvalues --    0.23172   0.23217   0.23756   0.24284   0.24436
 Alpha virt. eigenvalues --    0.24763   0.24856   0.25428   0.25820   0.25971
 Alpha virt. eigenvalues --    0.26461   0.27452   0.27531   0.27967   0.28041
 Alpha virt. eigenvalues --    0.28252   0.28399   0.28661   0.29335   0.29455
 Alpha virt. eigenvalues --    0.29675   0.30062   0.30604   0.31072   0.31241
 Alpha virt. eigenvalues --    0.31782   0.32011   0.32649   0.32798   0.33330
 Alpha virt. eigenvalues --    0.33976   0.34410   0.34732   0.34948   0.35026
 Alpha virt. eigenvalues --    0.35311   0.35877   0.36712   0.37015   0.37333
 Alpha virt. eigenvalues --    0.37605   0.38345   0.38541   0.38848   0.38973
 Alpha virt. eigenvalues --    0.39235   0.40093   0.40174   0.41459   0.41753
 Alpha virt. eigenvalues --    0.42384   0.42916   0.43747   0.44256   0.44492
 Alpha virt. eigenvalues --    0.45498   0.45552   0.45951   0.46310   0.47356
 Alpha virt. eigenvalues --    0.47642   0.48380   0.49267   0.50444   0.50576
 Alpha virt. eigenvalues --    0.50789   0.51645   0.52073   0.53345   0.53855
 Alpha virt. eigenvalues --    0.54360   0.54857   0.55601   0.55774   0.56477
 Alpha virt. eigenvalues --    0.57565   0.58210   0.58771   0.60243   0.61576
 Alpha virt. eigenvalues --    0.61668   0.62060   0.62318   0.63178   0.63457
 Alpha virt. eigenvalues --    0.64359   0.65347   0.65791   0.66283   0.68109
 Alpha virt. eigenvalues --    0.68899   0.69827   0.70913   0.71250   0.71548
 Alpha virt. eigenvalues --    0.72680   0.73405   0.74059   0.74344   0.74683
 Alpha virt. eigenvalues --    0.75341   0.75521   0.75846   0.76405   0.76711
 Alpha virt. eigenvalues --    0.77648   0.78066   0.78437   0.79622   0.80108
 Alpha virt. eigenvalues --    0.80834   0.81083   0.81486   0.81882   0.81982
 Alpha virt. eigenvalues --    0.83047   0.83708   0.84219   0.85182   0.85706
 Alpha virt. eigenvalues --    0.86163   0.86711   0.87443   0.88127   0.89306
 Alpha virt. eigenvalues --    0.89420   0.91506   0.93674   0.94710   0.96427
 Alpha virt. eigenvalues --    0.98071   0.99864   1.00771   1.01591   1.02160
 Alpha virt. eigenvalues --    1.03996   1.05356   1.06082   1.06920   1.07709
 Alpha virt. eigenvalues --    1.08307   1.08428   1.10163   1.10704   1.12561
 Alpha virt. eigenvalues --    1.14112   1.15613   1.16655   1.17358   1.18707
 Alpha virt. eigenvalues --    1.19508   1.20806   1.21396   1.22778   1.23543
 Alpha virt. eigenvalues --    1.24223   1.26505   1.27207   1.27869   1.29519
 Alpha virt. eigenvalues --    1.29954   1.30970   1.32275   1.32755   1.33365
 Alpha virt. eigenvalues --    1.35543   1.36231   1.37910   1.38759   1.41488
 Alpha virt. eigenvalues --    1.42794   1.44008   1.47107   1.47534   1.49263
 Alpha virt. eigenvalues --    1.52682   1.53345   1.53681   1.54318   1.55610
 Alpha virt. eigenvalues --    1.55886   1.56003   1.57872   1.59341   1.59496
 Alpha virt. eigenvalues --    1.60687   1.61675   1.62363   1.62937   1.63399
 Alpha virt. eigenvalues --    1.65079   1.65548   1.66373   1.66736   1.67271
 Alpha virt. eigenvalues --    1.68179   1.68710   1.69083   1.70213   1.70647
 Alpha virt. eigenvalues --    1.72078   1.72681   1.72911   1.73519   1.74380
 Alpha virt. eigenvalues --    1.74674   1.75487   1.76798   1.78045   1.78321
 Alpha virt. eigenvalues --    1.79463   1.80825   1.81542   1.82169   1.82711
 Alpha virt. eigenvalues --    1.83455   1.84812   1.85038   1.86757   1.87135
 Alpha virt. eigenvalues --    1.88763   1.89252   1.90032   1.90538   1.91045
 Alpha virt. eigenvalues --    1.93167   1.93729   1.94657   1.95599   1.97048
 Alpha virt. eigenvalues --    1.98232   1.99466   2.00592   2.01513   2.02541
 Alpha virt. eigenvalues --    2.03528   2.05927   2.06312   2.07086   2.08381
 Alpha virt. eigenvalues --    2.10657   2.12275   2.13294   2.13895   2.14713
 Alpha virt. eigenvalues --    2.15137   2.16974   2.17611   2.19083   2.20048
 Alpha virt. eigenvalues --    2.21106   2.23080   2.24293   2.25682   2.26679
 Alpha virt. eigenvalues --    2.27416   2.28125   2.28545   2.30180   2.30739
 Alpha virt. eigenvalues --    2.33309   2.34939   2.35243   2.39025   2.40817
 Alpha virt. eigenvalues --    2.42198   2.43134   2.45842   2.47410   2.48524
 Alpha virt. eigenvalues --    2.50236   2.50271   2.52548   2.54498   2.55893
 Alpha virt. eigenvalues --    2.58792   2.59426   2.60313   2.62094   2.63218
 Alpha virt. eigenvalues --    2.64146   2.64432   2.64630   2.65363   2.65725
 Alpha virt. eigenvalues --    2.66006   2.66658   2.67125   2.67751   2.68399
 Alpha virt. eigenvalues --    2.70654   2.72101   2.73012   2.73426   2.75280
 Alpha virt. eigenvalues --    2.75394   2.76307   2.76812   2.77504   2.80015
 Alpha virt. eigenvalues --    2.80756   2.81820   2.83933   2.84855   2.84947
 Alpha virt. eigenvalues --    2.85974   2.86644   2.88192   2.88975   2.90367
 Alpha virt. eigenvalues --    2.92261   2.94086   2.94976   2.97387   2.98065
 Alpha virt. eigenvalues --    2.98680   2.99732   3.00958   3.02963   3.03473
 Alpha virt. eigenvalues --    3.06620   3.07224   3.08305   3.08991   3.11231
 Alpha virt. eigenvalues --    3.12318   3.13545   3.14267   3.15221   3.17197
 Alpha virt. eigenvalues --    3.18701   3.19774   3.21306   3.23605   3.26450
 Alpha virt. eigenvalues --    3.27311   3.30336   3.30693   3.33348   3.33974
 Alpha virt. eigenvalues --    3.36403   3.37061   3.38118   3.40158   3.42854
 Alpha virt. eigenvalues --    3.44394   3.47936   3.50447   3.59866   3.60511
 Alpha virt. eigenvalues --    3.71603   3.73319   3.74623   3.76356   3.82321
 Alpha virt. eigenvalues --    3.85010   3.94436   3.94756   3.95208   3.95568
 Alpha virt. eigenvalues --    3.97731   3.98720   3.98881   3.99355   4.00238
 Alpha virt. eigenvalues --    4.01393   4.02806   4.03561   4.04152   4.04294
 Alpha virt. eigenvalues --    4.07630   4.09112   4.10146   4.11437   4.14286
 Alpha virt. eigenvalues --    4.23630   4.24300   4.25378   4.26476   4.30672
 Alpha virt. eigenvalues --    4.40951   4.42457   4.46611   4.47404   4.49072
 Alpha virt. eigenvalues --    4.54323   4.89111   4.90404   4.98281   4.99297
 Alpha virt. eigenvalues --    5.18992   5.19278   5.26342   5.29218   5.46198
 Alpha virt. eigenvalues --    5.47889   5.60248   5.62695   5.84107   5.86893
 Alpha virt. eigenvalues --    6.11792   6.13573   7.62534   7.64036   7.70116
 Alpha virt. eigenvalues --    7.74758   7.77483  10.08534  10.13998  10.18539
 Alpha virt. eigenvalues --   10.33246  24.19924  24.21302  24.24786  24.26038
 Alpha virt. eigenvalues --   24.28729  24.29392  24.41477  24.42335  24.43251
 Alpha virt. eigenvalues --   24.43324  26.30704  26.50347  26.85150  32.96652
 Alpha virt. eigenvalues --   36.11159  36.11384  43.72790  43.76324  43.86913
 Alpha virt. eigenvalues --   50.49464  50.50282  50.60875  50.63139 185.49892
 Alpha virt. eigenvalues --  217.13603 982.28945
  Beta  occ. eigenvalues -- -325.38228-102.74929 -39.72682 -34.79937 -34.79838
  Beta  occ. eigenvalues --  -34.79228 -19.77529 -19.76122 -19.73472 -19.71353
  Beta  occ. eigenvalues --  -14.85834 -14.85428 -10.78177 -10.76711 -10.66876
  Beta  occ. eigenvalues --  -10.66186 -10.61747 -10.60887 -10.58127 -10.57773
  Beta  occ. eigenvalues --  -10.57604 -10.57135  -9.82596  -7.47510  -7.47368
  Beta  occ. eigenvalues --   -7.47350  -4.71913  -3.14447  -3.13323  -3.13153
  Beta  occ. eigenvalues --   -1.32309  -1.30659  -1.22447  -1.20783  -1.08606
  Beta  occ. eigenvalues --   -1.08045  -0.94410  -0.93571  -0.86514  -0.86131
  Beta  occ. eigenvalues --   -0.85240  -0.80496  -0.80107  -0.75949  -0.74771
  Beta  occ. eigenvalues --   -0.70360  -0.69429  -0.66312  -0.65116  -0.64239
  Beta  occ. eigenvalues --   -0.63542  -0.61223  -0.59569  -0.58613  -0.58137
  Beta  occ. eigenvalues --   -0.57582  -0.56719  -0.54986  -0.54458  -0.53350
  Beta  occ. eigenvalues --   -0.52791  -0.52398  -0.51725  -0.51549  -0.51212
  Beta  occ. eigenvalues --   -0.50865  -0.49740  -0.47998  -0.47766  -0.46602
  Beta  occ. eigenvalues --   -0.46009  -0.45155  -0.44684  -0.44393  -0.43676
  Beta  occ. eigenvalues --   -0.43402  -0.42278  -0.41710  -0.41229  -0.40942
  Beta  occ. eigenvalues --   -0.40497  -0.39940  -0.38895  -0.37785  -0.34359
  Beta  occ. eigenvalues --   -0.34260
  Beta virt. eigenvalues --   -0.04012  -0.00391   0.00312   0.01071   0.01446
  Beta virt. eigenvalues --    0.01595   0.02550   0.02713   0.02892   0.03609
  Beta virt. eigenvalues --    0.04339   0.04500   0.04638   0.04911   0.05435
  Beta virt. eigenvalues --    0.06038   0.06226   0.06577   0.06792   0.07412
  Beta virt. eigenvalues --    0.07920   0.08396   0.08731   0.08827   0.09346
  Beta virt. eigenvalues --    0.09562   0.09844   0.10233   0.10394   0.11024
  Beta virt. eigenvalues --    0.11524   0.11616   0.11928   0.12485   0.12581
  Beta virt. eigenvalues --    0.13013   0.13219   0.13736   0.13827   0.13988
  Beta virt. eigenvalues --    0.14162   0.14632   0.14900   0.15266   0.15466
  Beta virt. eigenvalues --    0.15670   0.16014   0.16154   0.16202   0.16238
  Beta virt. eigenvalues --    0.16699   0.16790   0.17168   0.17428   0.17789
  Beta virt. eigenvalues --    0.18007   0.18412   0.18634   0.18819   0.19051
  Beta virt. eigenvalues --    0.19765   0.20099   0.20290   0.20478   0.20948
  Beta virt. eigenvalues --    0.21218   0.21504   0.21735   0.22209   0.22703
  Beta virt. eigenvalues --    0.23015   0.23227   0.23282   0.23787   0.24313
  Beta virt. eigenvalues --    0.24471   0.24780   0.24884   0.25459   0.25864
  Beta virt. eigenvalues --    0.26005   0.26490   0.27490   0.27552   0.28021
  Beta virt. eigenvalues --    0.28058   0.28283   0.28435   0.28693   0.29375
  Beta virt. eigenvalues --    0.29475   0.29706   0.30077   0.30622   0.31109
  Beta virt. eigenvalues --    0.31257   0.31803   0.32049   0.32719   0.32836
  Beta virt. eigenvalues --    0.33402   0.34014   0.34465   0.34797   0.34989
  Beta virt. eigenvalues --    0.35051   0.35360   0.35917   0.36824   0.37134
  Beta virt. eigenvalues --    0.37353   0.37651   0.38380   0.38566   0.38930
  Beta virt. eigenvalues --    0.39033   0.39270   0.40108   0.40241   0.41492
  Beta virt. eigenvalues --    0.41771   0.42407   0.42939   0.43776   0.44296
  Beta virt. eigenvalues --    0.44522   0.45545   0.45589   0.46026   0.46346
  Beta virt. eigenvalues --    0.47383   0.47741   0.48458   0.49316   0.50482
  Beta virt. eigenvalues --    0.50641   0.50810   0.51757   0.52115   0.53384
  Beta virt. eigenvalues --    0.53894   0.54489   0.54911   0.55756   0.55882
  Beta virt. eigenvalues --    0.56536   0.57619   0.58265   0.58854   0.60297
  Beta virt. eigenvalues --    0.61593   0.61707   0.62096   0.62365   0.63210
  Beta virt. eigenvalues --    0.63509   0.64407   0.65380   0.65813   0.66331
  Beta virt. eigenvalues --    0.68172   0.68942   0.69859   0.70977   0.71279
  Beta virt. eigenvalues --    0.71576   0.72732   0.73459   0.74110   0.74421
  Beta virt. eigenvalues --    0.74739   0.75390   0.75546   0.75890   0.76432
  Beta virt. eigenvalues --    0.76761   0.77684   0.78095   0.78460   0.79633
  Beta virt. eigenvalues --    0.80169   0.80904   0.81106   0.81521   0.81947
  Beta virt. eigenvalues --    0.82032   0.83071   0.83738   0.84230   0.85230
  Beta virt. eigenvalues --    0.85729   0.86447   0.86755   0.87528   0.88287
  Beta virt. eigenvalues --    0.89333   0.89593   0.91533   0.93770   0.94768
  Beta virt. eigenvalues --    0.96767   0.98143   1.00069   1.00836   1.01648
  Beta virt. eigenvalues --    1.02252   1.04209   1.05430   1.06267   1.07111
  Beta virt. eigenvalues --    1.07850   1.08355   1.08552   1.10242   1.10974
  Beta virt. eigenvalues --    1.12802   1.14199   1.15746   1.16700   1.17425
  Beta virt. eigenvalues --    1.18795   1.19606   1.20914   1.21412   1.22808
  Beta virt. eigenvalues --    1.23678   1.24284   1.26602   1.27239   1.27925
  Beta virt. eigenvalues --    1.29552   1.29976   1.31050   1.32320   1.32813
  Beta virt. eigenvalues --    1.33392   1.35628   1.36269   1.37978   1.38802
  Beta virt. eigenvalues --    1.41627   1.42883   1.44102   1.47237   1.47691
  Beta virt. eigenvalues --    1.49343   1.52740   1.53449   1.53730   1.54361
  Beta virt. eigenvalues --    1.55663   1.55935   1.56080   1.57891   1.59414
  Beta virt. eigenvalues --    1.59534   1.60753   1.61737   1.62417   1.62951
  Beta virt. eigenvalues --    1.63449   1.65556   1.65654   1.66648   1.66940
  Beta virt. eigenvalues --    1.67338   1.68189   1.68736   1.69139   1.70258
  Beta virt. eigenvalues --    1.70903   1.72150   1.72758   1.72948   1.73534
  Beta virt. eigenvalues --    1.74518   1.74744   1.75600   1.76835   1.78156
  Beta virt. eigenvalues --    1.78482   1.79515   1.80878   1.81605   1.82251
  Beta virt. eigenvalues --    1.82761   1.83512   1.84889   1.85112   1.86802
  Beta virt. eigenvalues --    1.87169   1.88994   1.89350   1.90066   1.90932
  Beta virt. eigenvalues --    1.91169   1.93239   1.93775   1.94773   1.95717
  Beta virt. eigenvalues --    1.97487   1.98503   1.99549   2.00874   2.01710
  Beta virt. eigenvalues --    2.02698   2.03624   2.05990   2.06517   2.07146
  Beta virt. eigenvalues --    2.08446   2.10699   2.12343   2.13453   2.14016
  Beta virt. eigenvalues --    2.14829   2.15313   2.17071   2.17821   2.19219
  Beta virt. eigenvalues --    2.20529   2.21312   2.23136   2.24554   2.25879
  Beta virt. eigenvalues --    2.27027   2.27495   2.28382   2.28742   2.30373
  Beta virt. eigenvalues --    2.31040   2.33554   2.35300   2.36577   2.39251
  Beta virt. eigenvalues --    2.41762   2.42544   2.43154   2.46001   2.47488
  Beta virt. eigenvalues --    2.48760   2.50283   2.50645   2.52666   2.54871
  Beta virt. eigenvalues --    2.56036   2.58828   2.59484   2.60418   2.62178
  Beta virt. eigenvalues --    2.63332   2.64190   2.64561   2.64653   2.65399
  Beta virt. eigenvalues --    2.65767   2.66120   2.66713   2.67191   2.67793
  Beta virt. eigenvalues --    2.68447   2.70774   2.72399   2.73131   2.73537
  Beta virt. eigenvalues --    2.75323   2.75455   2.76479   2.76850   2.77579
  Beta virt. eigenvalues --    2.80072   2.80795   2.81881   2.83949   2.84891
  Beta virt. eigenvalues --    2.84983   2.85997   2.86699   2.88231   2.89008
  Beta virt. eigenvalues --    2.90394   2.92319   2.94150   2.95015   2.97478
  Beta virt. eigenvalues --    2.98117   2.98757   2.99877   3.01012   3.03014
  Beta virt. eigenvalues --    3.03543   3.06750   3.07524   3.08348   3.09319
  Beta virt. eigenvalues --    3.11286   3.12359   3.13573   3.14297   3.15275
  Beta virt. eigenvalues --    3.17228   3.18735   3.19828   3.21339   3.23740
  Beta virt. eigenvalues --    3.26540   3.27352   3.30430   3.30763   3.33376
  Beta virt. eigenvalues --    3.34037   3.36475   3.37134   3.38218   3.40255
  Beta virt. eigenvalues --    3.42875   3.44511   3.48050   3.50460   3.59896
  Beta virt. eigenvalues --    3.60535   3.71694   3.73489   3.74760   3.76383
  Beta virt. eigenvalues --    3.82466   3.85044   3.94453   3.94780   3.95214
  Beta virt. eigenvalues --    3.95576   3.97791   3.98738   3.99010   3.99483
  Beta virt. eigenvalues --    4.00265   4.01688   4.02944   4.04641   4.05388
  Beta virt. eigenvalues --    4.07409   4.09246   4.09734   4.11457   4.14474
  Beta virt. eigenvalues --    4.18930   4.24250   4.24381   4.25421   4.27365
  Beta virt. eigenvalues --    4.32276   4.41358   4.42599   4.46674   4.47441
  Beta virt. eigenvalues --    4.49339   4.54539   4.89254   4.90522   4.98403
  Beta virt. eigenvalues --    4.99405   5.18992   5.19278   5.26466   5.29231
  Beta virt. eigenvalues --    5.46471   5.47966   5.60295   5.62698   5.84159
  Beta virt. eigenvalues --    5.86912   6.11889   6.13636   7.64495   7.65654
  Beta virt. eigenvalues --    7.71922   7.77018   7.88052  10.08660  10.16807
  Beta virt. eigenvalues --   10.21561  10.36366  24.19922  24.21301  24.24784
  Beta virt. eigenvalues --   24.26037  24.28734  24.29391  24.41477  24.42336
  Beta virt. eigenvalues --   24.43251  24.43324  26.30738  26.50381  26.85303
  Beta virt. eigenvalues --   32.99506  36.11370  36.11551  43.74970  43.78623
  Beta virt. eigenvalues --   43.89352  50.49499  50.50284  50.60991  50.63137
  Beta virt. eigenvalues --  185.50899 217.13652 982.29132
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   16.189949  -2.973304   0.508522  -0.103226  -0.003345   0.003486
     2  C   -2.973304   8.535055  -0.421389  -0.018184  -0.053775   0.062664
     3  C    0.508522  -0.421389   6.045558   0.362235   0.404826   0.375729
     4  H   -0.103226  -0.018184   0.362235   0.611885  -0.026162  -0.051202
     5  H   -0.003345  -0.053775   0.404826  -0.026162   0.504266  -0.019254
     6  H    0.003486   0.062664   0.375729  -0.051202  -0.019254   0.514177
     7  C   -0.126337  -0.242449  -0.326226   0.030575   0.002130  -0.003656
     8  H    0.001804  -0.021171   0.001944  -0.003720  -0.000195  -0.002103
     9  H   -0.089644   0.093702  -0.017822  -0.004003   0.005249   0.005335
    10  H    0.061866  -0.084969  -0.008039   0.002162  -0.003095   0.004036
    11  C   -5.330942  -0.009941  -0.269760   0.074801   0.002600  -0.064251
    12  O    0.038795   0.028735  -0.010139  -0.003213  -0.001045   0.005225
    13  N   -1.725910  -0.089183  -0.044190   0.023292   0.004658  -0.020035
    14  H   -0.144550   0.096451   0.006527  -0.009467  -0.001240  -0.000655
    15  H   -0.158052   0.026693  -0.005569   0.007740  -0.000149  -0.000718
    16  Cu   0.895977   0.146911   0.101157  -0.000177  -0.004864   0.005115
    17  H   -0.011420   0.001998  -0.000449   0.000097  -0.000023  -0.000001
    18  H    0.000298   0.000033   0.000023  -0.000029   0.000003  -0.000002
    19  H   -0.000627   0.000054  -0.000019   0.000019   0.000000  -0.000001
    20  C    0.001851  -0.000563   0.000299  -0.000171   0.000002  -0.000039
    21  C   -0.009604   0.020289   0.002140  -0.006149   0.000230   0.000336
    22  H   -0.005185   0.000052  -0.000119   0.000016   0.000005  -0.000014
    23  C    0.006456  -0.000474  -0.000367  -0.000318   0.000051   0.000070
    24  H    0.029570  -0.007021  -0.000050   0.000913  -0.000042   0.000046
    25  O   -0.003301   0.000212  -0.000045   0.000010   0.000001  -0.000007
    26  C   -0.270277  -0.049974  -0.013597   0.018981  -0.000094  -0.001771
    27  H    0.000132  -0.000002   0.000012  -0.000031   0.000001   0.000002
    28  N    0.006751   0.029210   0.003446  -0.014874   0.002468   0.000925
    29  C    0.166856  -0.000677   0.009291  -0.001935  -0.000175   0.000169
    30  O   -0.045365   0.002384  -0.000235  -0.000354   0.000041  -0.000125
    31  H    0.001298  -0.000106   0.000011   0.000039  -0.000002  -0.000001
    32  H    0.000487   0.000667   0.000051   0.000032   0.000011  -0.000007
    33  Cl  -0.409661  -0.052049  -0.006317   0.003842  -0.000719  -0.000187
    34  H   -0.046972   0.554479  -0.063921  -0.014066  -0.000620   0.009048
    35  H    0.358888   0.026892   0.010382   0.001191  -0.003435   0.001719
    36  O    0.059433  -0.028462  -0.028883   0.001595  -0.000857   0.004762
    37  H   -0.130080   0.009312   0.005064   0.001584   0.000633  -0.004741
    38  H   -0.012875  -0.003111  -0.000940   0.001638  -0.000083  -0.000099
    39  H    0.049804  -0.005968  -0.000371  -0.000349   0.000244   0.000245
    40  H    0.070921  -0.016180   0.001809  -0.005097  -0.000411   0.001480
               7          8          9         10         11         12
     1  C   -0.126337   0.001804  -0.089644   0.061866  -5.330942   0.038795
     2  C   -0.242449  -0.021171   0.093702  -0.084969  -0.009941   0.028735
     3  C   -0.326226   0.001944  -0.017822  -0.008039  -0.269760  -0.010139
     4  H    0.030575  -0.003720  -0.004003   0.002162   0.074801  -0.003213
     5  H    0.002130  -0.000195   0.005249  -0.003095   0.002600  -0.001045
     6  H   -0.003656  -0.002103   0.005335   0.004036  -0.064251   0.005225
     7  C    6.055295   0.392929   0.381636   0.412686   0.335044  -0.004193
     8  H    0.392929   0.559875  -0.046351  -0.014235   0.009376   0.000443
     9  H    0.381636  -0.046351   0.532714  -0.036633   0.000345   0.001219
    10  H    0.412686  -0.014235  -0.036633   0.532669  -0.013442   0.000302
    11  C    0.335044   0.009376   0.000345  -0.013442   9.965376   0.282904
    12  O   -0.004193   0.000443   0.001219   0.000302   0.282904   7.989887
    13  N    0.063962  -0.005752   0.010098  -0.011410   1.075008  -0.013297
    14  H   -0.040747   0.000485   0.001416   0.000864   0.020669  -0.004911
    15  H    0.018337  -0.001295   0.001457  -0.000233   0.072981   0.004990
    16  Cu  -0.069015   0.001687  -0.008703   0.000980  -1.233794   0.100915
    17  H   -0.000096  -0.000007   0.000005   0.000003   0.005123  -0.000807
    18  H    0.000002   0.000001   0.000000   0.000000  -0.000353   0.000066
    19  H    0.000001  -0.000001   0.000001   0.000000   0.000598  -0.000064
    20  C   -0.000085  -0.000002   0.000002   0.000000  -0.002744   0.000632
    21  C   -0.000719   0.000241  -0.000166  -0.000007  -0.062011  -0.028454
    22  H   -0.000021   0.000001  -0.000001  -0.000003   0.002840   0.000176
    23  C    0.000599  -0.000019   0.000022   0.000019   0.007646   0.006610
    24  H    0.000192  -0.000012   0.000003   0.000011  -0.002356   0.001996
    25  O    0.000012   0.000000   0.000001   0.000000   0.004266   0.000197
    26  C    0.001383  -0.001180   0.001006  -0.000100   0.421494   0.065817
    27  H   -0.000002   0.000000   0.000000   0.000000  -0.000232  -0.000021
    28  N   -0.001252  -0.000175   0.000356  -0.000030  -0.043662  -0.027445
    29  C   -0.001807   0.000298  -0.000452   0.000110  -0.185432  -0.014005
    30  O   -0.000300  -0.000117   0.000103  -0.000010   0.015625  -0.014139
    31  H    0.000021   0.000004  -0.000005   0.000001  -0.001057  -0.000045
    32  H    0.000030   0.000005  -0.000001   0.000003  -0.000608  -0.000077
    33  Cl   0.010067  -0.001408   0.001563  -0.000341   0.393329  -0.026240
    34  H   -0.058304  -0.010828   0.009334  -0.012475  -0.076945   0.000201
    35  H   -0.102512  -0.013020   0.000809   0.000916  -0.060909  -0.011815
    36  O    0.055705   0.003093  -0.015143   0.002139   0.211635  -0.111698
    37  H   -0.008431   0.000302  -0.000653  -0.000646   0.120477  -0.005574
    38  H    0.000123  -0.000046   0.000036  -0.000007   0.022353   0.001886
    39  H    0.002763   0.000095  -0.000163  -0.000125  -0.034241  -0.001315
    40  H   -0.001004   0.000062   0.000123  -0.000070  -0.042367   0.012103
              13         14         15         16         17         18
     1  C   -1.725910  -0.144550  -0.158052   0.895977  -0.011420   0.000298
     2  C   -0.089183   0.096451   0.026693   0.146911   0.001998   0.000033
     3  C   -0.044190   0.006527  -0.005569   0.101157  -0.000449   0.000023
     4  H    0.023292  -0.009467   0.007740  -0.000177   0.000097  -0.000029
     5  H    0.004658  -0.001240  -0.000149  -0.004864  -0.000023   0.000003
     6  H   -0.020035  -0.000655  -0.000718   0.005115  -0.000001  -0.000002
     7  C    0.063962  -0.040747   0.018337  -0.069015  -0.000096   0.000002
     8  H   -0.005752   0.000485  -0.001295   0.001687  -0.000007   0.000001
     9  H    0.010098   0.001416   0.001457  -0.008703   0.000005   0.000000
    10  H   -0.011410   0.000864  -0.000233   0.000980   0.000003   0.000000
    11  C    1.075008   0.020669   0.072981  -1.233794   0.005123  -0.000353
    12  O   -0.013297  -0.004911   0.004990   0.100915  -0.000807   0.000066
    13  N    7.415739   0.397738   0.342864  -0.685371  -0.000990   0.000133
    14  H    0.397738   0.427522  -0.026244  -0.029372   0.004505  -0.000164
    15  H    0.342864  -0.026244   0.373968   0.002241   0.000781   0.000025
    16  Cu  -0.685371  -0.029372   0.002241  31.269778   0.058532  -0.006348
    17  H   -0.000990   0.004505   0.000781   0.058532   0.552948  -0.017385
    18  H    0.000133  -0.000164   0.000025  -0.006348  -0.017385   0.550892
    19  H   -0.000048   0.000052   0.000070   0.005286   0.014649  -0.047666
    20  C    0.002208   0.004797  -0.001249  -0.086402  -0.026842   0.395060
    21  C   -0.102798   0.010770  -0.005316   1.501185   0.803590  -0.039273
    22  H    0.005868   0.000449  -0.000180   0.006602   0.018928  -0.004979
    23  C    0.004816  -0.007332   0.001046  -0.364156  -0.209355   0.025266
    24  H   -0.003119  -0.003489   0.000156  -0.082328  -0.016552  -0.001546
    25  O   -0.000803  -0.000131  -0.000067  -0.015519   0.001643   0.000450
    26  C    0.486554   0.004318   0.012512  -3.299503  -0.332954  -0.023465
    27  H    0.000062  -0.000010  -0.000050  -0.000354  -0.018948  -0.016975
    28  N   -0.085388   0.017824  -0.012885   0.107727   0.007542   0.002169
    29  C   -0.181839  -0.007890  -0.007756   0.774405  -0.006249   0.021659
    30  O    0.036704   0.002769   0.001252   0.108848   0.001591  -0.001031
    31  H   -0.001298  -0.000240  -0.000001   0.012590  -0.000540   0.001469
    32  H   -0.003512  -0.001050   0.000784   0.001891  -0.009311   0.002748
    33  Cl   0.028431  -0.005968   0.067294  -0.069415   0.001450  -0.000120
    34  H   -0.067546  -0.004438  -0.003192   0.033585  -0.000184   0.000002
    35  H   -0.003948   0.013668  -0.008310   0.015484   0.000400  -0.000060
    36  O   -0.022334  -0.007068  -0.000615  -0.001686  -0.000057   0.000006
    37  H    0.010554  -0.000010   0.000692  -0.006328   0.000028   0.000001
    38  H    0.009949  -0.001052   0.000368  -0.079647  -0.026203   0.000998
    39  H   -0.014246  -0.024564  -0.002997   0.108830  -0.010557   0.000856
    40  H    0.004326  -0.001343   0.000783  -0.071727  -0.004377   0.001450
              19         20         21         22         23         24
     1  C   -0.000627   0.001851  -0.009604  -0.005185   0.006456   0.029570
     2  C    0.000054  -0.000563   0.020289   0.000052  -0.000474  -0.007021
     3  C   -0.000019   0.000299   0.002140  -0.000119  -0.000367  -0.000050
     4  H    0.000019  -0.000171  -0.006149   0.000016  -0.000318   0.000913
     5  H    0.000000   0.000002   0.000230   0.000005   0.000051  -0.000042
     6  H   -0.000001  -0.000039   0.000336  -0.000014   0.000070   0.000046
     7  C    0.000001  -0.000085  -0.000719  -0.000021   0.000599   0.000192
     8  H   -0.000001  -0.000002   0.000241   0.000001  -0.000019  -0.000012
     9  H    0.000001   0.000002  -0.000166  -0.000001   0.000022   0.000003
    10  H    0.000000   0.000000  -0.000007  -0.000003   0.000019   0.000011
    11  C    0.000598  -0.002744  -0.062011   0.002840   0.007646  -0.002356
    12  O   -0.000064   0.000632  -0.028454   0.000176   0.006610   0.001996
    13  N   -0.000048   0.002208  -0.102798   0.005868   0.004816  -0.003119
    14  H    0.000052   0.004797   0.010770   0.000449  -0.007332  -0.003489
    15  H    0.000070  -0.001249  -0.005316  -0.000180   0.001046   0.000156
    16  Cu   0.005286  -0.086402   1.501185   0.006602  -0.364156  -0.082328
    17  H    0.014649  -0.026842   0.803590   0.018928  -0.209355  -0.016552
    18  H   -0.047666   0.395060  -0.039273  -0.004979   0.025266  -0.001546
    19  H    0.540292   0.356424   0.086639   0.012606  -0.046962  -0.004676
    20  C    0.356424   6.030340  -0.533521  -0.015978  -0.206853   0.021249
    21  C    0.086639  -0.533521  14.812666   0.083187  -2.219008  -0.208988
    22  H    0.012606  -0.015978   0.083187   0.545488   0.309883  -0.050664
    23  C   -0.046962  -0.206853  -2.219008   0.309883   6.836519   0.407672
    24  H   -0.004676   0.021249  -0.208988  -0.050664   0.407672   0.583716
    25  O   -0.021204   0.033784   0.071293  -0.000224  -0.052130  -0.006175
    26  C    0.033785   0.148100 -11.772489   0.047916   2.107470   0.184105
    27  H   -0.039120   0.413299  -0.075563   0.001266   0.009987   0.001491
    28  N   -0.006653   0.034331   1.459958  -0.030552  -0.116372   0.030535
    29  C   -0.065773   0.270711   2.255256  -0.095653  -0.409089  -0.005477
    30  O    0.002741   0.004123  -0.026700   0.005223  -0.006124   0.003301
    31  H   -0.002966  -0.006610   0.037403  -0.000724  -0.002645   0.000164
    32  H    0.001057  -0.013702  -0.080347  -0.031413   0.436793  -0.017526
    33  Cl   0.000564  -0.006927   0.010919  -0.011750   0.015096   0.005655
    34  H   -0.000006  -0.000048  -0.000183  -0.000051   0.000630   0.000064
    35  H    0.000051   0.000275  -0.001899  -0.000054  -0.002168   0.000194
    36  O   -0.000005   0.000014   0.000243   0.000021   0.000048   0.000029
    37  H    0.000000  -0.000054  -0.000074   0.000029   0.000018   0.000039
    38  H    0.004647  -0.031448  -0.430016  -0.001824   0.078483   0.005600
    39  H    0.001370  -0.036100   0.085177   0.003606   0.005014  -0.018152
    40  H   -0.002496   0.002582  -0.086598  -0.000834   0.034280   0.008607
              25         26         27         28         29         30
     1  C   -0.003301  -0.270277   0.000132   0.006751   0.166856  -0.045365
     2  C    0.000212  -0.049974  -0.000002   0.029210  -0.000677   0.002384
     3  C   -0.000045  -0.013597   0.000012   0.003446   0.009291  -0.000235
     4  H    0.000010   0.018981  -0.000031  -0.014874  -0.001935  -0.000354
     5  H    0.000001  -0.000094   0.000001   0.002468  -0.000175   0.000041
     6  H   -0.000007  -0.001771   0.000002   0.000925   0.000169  -0.000125
     7  C    0.000012   0.001383  -0.000002  -0.001252  -0.001807  -0.000300
     8  H    0.000000  -0.001180   0.000000  -0.000175   0.000298  -0.000117
     9  H    0.000001   0.001006   0.000000   0.000356  -0.000452   0.000103
    10  H    0.000000  -0.000100   0.000000  -0.000030   0.000110  -0.000010
    11  C    0.004266   0.421494  -0.000232  -0.043662  -0.185432   0.015625
    12  O    0.000197   0.065817  -0.000021  -0.027445  -0.014005  -0.014139
    13  N   -0.000803   0.486554   0.000062  -0.085388  -0.181839   0.036704
    14  H   -0.000131   0.004318  -0.000010   0.017824  -0.007890   0.002769
    15  H   -0.000067   0.012512  -0.000050  -0.012885  -0.007756   0.001252
    16  Cu  -0.015519  -3.299503  -0.000354   0.107727   0.774405   0.108848
    17  H    0.001643  -0.332954  -0.018948   0.007542  -0.006249   0.001591
    18  H    0.000450  -0.023465  -0.016975   0.002169   0.021659  -0.001031
    19  H   -0.021204   0.033785  -0.039120  -0.006653  -0.065773   0.002741
    20  C    0.033784   0.148100   0.413299   0.034331   0.270711   0.004123
    21  C    0.071293 -11.772489  -0.075563   1.459958   2.255256  -0.026700
    22  H   -0.000224   0.047916   0.001266  -0.030552  -0.095653   0.005223
    23  C   -0.052130   2.107470   0.009987  -0.116372  -0.409089  -0.006124
    24  H   -0.006175   0.184105   0.001491   0.030535  -0.005477   0.003301
    25  O    7.721816  -0.136074   0.002338   0.000543   0.411755  -0.113922
    26  C   -0.136074  27.250482   0.012858  -3.037371  -6.350450   0.194423
    27  H    0.002338   0.012858   0.533445   0.002267   0.005928   0.000706
    28  N    0.000543  -3.037371   0.002267   7.479197   0.671908  -0.048420
    29  C    0.411755  -6.350450   0.005928   0.671908   8.432005   0.271547
    30  O   -0.113922   0.194423   0.000706  -0.048420   0.271547   7.820600
    31  H    0.271322  -0.110364  -0.000448   0.001268   0.065112  -0.010505
    32  H    0.001031  -0.028647  -0.003181   0.017420   0.028119  -0.002481
    33  Cl   0.001045  -0.090418  -0.000300  -0.079116   0.045470  -0.072620
    34  H    0.000005  -0.004388   0.000001   0.001094   0.002075  -0.000142
    35  H   -0.000205   0.019869   0.000017  -0.000020  -0.007831   0.003801
    36  O    0.000002  -0.001317   0.000001   0.003075   0.000943  -0.000241
    37  H    0.000041   0.001790  -0.000001   0.000595  -0.000798   0.000092
    38  H   -0.016439   1.121070   0.001369  -0.194572  -0.231392  -0.007571
    39  H    0.000250  -0.077139   0.001451   0.296951  -0.014646  -0.001355
    40  H   -0.001299   0.102571   0.000262   0.353581  -0.049105  -0.003659
              31         32         33         34         35         36
     1  C    0.001298   0.000487  -0.409661  -0.046972   0.358888   0.059433
     2  C   -0.000106   0.000667  -0.052049   0.554479   0.026892  -0.028462
     3  C    0.000011   0.000051  -0.006317  -0.063921   0.010382  -0.028883
     4  H    0.000039   0.000032   0.003842  -0.014066   0.001191   0.001595
     5  H   -0.000002   0.000011  -0.000719  -0.000620  -0.003435  -0.000857
     6  H   -0.000001  -0.000007  -0.000187   0.009048   0.001719   0.004762
     7  C    0.000021   0.000030   0.010067  -0.058304  -0.102512   0.055705
     8  H    0.000004   0.000005  -0.001408  -0.010828  -0.013020   0.003093
     9  H   -0.000005  -0.000001   0.001563   0.009334   0.000809  -0.015143
    10  H    0.000001   0.000003  -0.000341  -0.012475   0.000916   0.002139
    11  C   -0.001057  -0.000608   0.393329  -0.076945  -0.060909   0.211635
    12  O   -0.000045  -0.000077  -0.026240   0.000201  -0.011815  -0.111698
    13  N   -0.001298  -0.003512   0.028431  -0.067546  -0.003948  -0.022334
    14  H   -0.000240  -0.001050  -0.005968  -0.004438   0.013668  -0.007068
    15  H   -0.000001   0.000784   0.067294  -0.003192  -0.008310  -0.000615
    16  Cu   0.012590   0.001891  -0.069415   0.033585   0.015484  -0.001686
    17  H   -0.000540  -0.009311   0.001450  -0.000184   0.000400  -0.000057
    18  H    0.001469   0.002748  -0.000120   0.000002  -0.000060   0.000006
    19  H   -0.002966   0.001057   0.000564  -0.000006   0.000051  -0.000005
    20  C   -0.006610  -0.013702  -0.006927  -0.000048   0.000275   0.000014
    21  C    0.037403  -0.080347   0.010919  -0.000183  -0.001899   0.000243
    22  H   -0.000724  -0.031413  -0.011750  -0.000051  -0.000054   0.000021
    23  C   -0.002645   0.436793   0.015096   0.000630  -0.002168   0.000048
    24  H    0.000164  -0.017526   0.005655   0.000064   0.000194   0.000029
    25  O    0.271322   0.001031   0.001045   0.000005  -0.000205   0.000002
    26  C   -0.110364  -0.028647  -0.090418  -0.004388   0.019869  -0.001317
    27  H   -0.000448  -0.003181  -0.000300   0.000001   0.000017   0.000001
    28  N    0.001268   0.017420  -0.079116   0.001094  -0.000020   0.003075
    29  C    0.065112   0.028119   0.045470   0.002075  -0.007831   0.000943
    30  O   -0.010505  -0.002481  -0.072620  -0.000142   0.003801  -0.000241
    31  H    0.375336   0.001081   0.001751   0.000009  -0.000309   0.000021
    32  H    0.001081   0.500763   0.003380   0.000008  -0.000383   0.000001
    33  Cl   0.001751   0.003380  17.971345  -0.005769   0.028608  -0.006120
    34  H    0.000009   0.000008  -0.005769   0.542364  -0.000839   0.002020
    35  H   -0.000309  -0.000383   0.028608  -0.000839   0.481382  -0.023136
    36  O    0.000021   0.000001  -0.006120   0.002020  -0.023136   7.836548
    37  H    0.000030   0.000005   0.001304  -0.001926   0.004930   0.231541
    38  H    0.003794  -0.002099   0.003183  -0.000116   0.000843  -0.000576
    39  H   -0.000087   0.000892  -0.003963   0.000887  -0.001660   0.000936
    40  H   -0.001633  -0.000682  -0.004048   0.001217  -0.001420   0.001667
              37         38         39         40
     1  C   -0.130080  -0.012875   0.049804   0.070921
     2  C    0.009312  -0.003111  -0.005968  -0.016180
     3  C    0.005064  -0.000940  -0.000371   0.001809
     4  H    0.001584   0.001638  -0.000349  -0.005097
     5  H    0.000633  -0.000083   0.000244  -0.000411
     6  H   -0.004741  -0.000099   0.000245   0.001480
     7  C   -0.008431   0.000123   0.002763  -0.001004
     8  H    0.000302  -0.000046   0.000095   0.000062
     9  H   -0.000653   0.000036  -0.000163   0.000123
    10  H   -0.000646  -0.000007  -0.000125  -0.000070
    11  C    0.120477   0.022353  -0.034241  -0.042367
    12  O   -0.005574   0.001886  -0.001315   0.012103
    13  N    0.010554   0.009949  -0.014246   0.004326
    14  H   -0.000010  -0.001052  -0.024564  -0.001343
    15  H    0.000692   0.000368  -0.002997   0.000783
    16  Cu  -0.006328  -0.079647   0.108830  -0.071727
    17  H    0.000028  -0.026203  -0.010557  -0.004377
    18  H    0.000001   0.000998   0.000856   0.001450
    19  H    0.000000   0.004647   0.001370  -0.002496
    20  C   -0.000054  -0.031448  -0.036100   0.002582
    21  C   -0.000074  -0.430016   0.085177  -0.086598
    22  H    0.000029  -0.001824   0.003606  -0.000834
    23  C    0.000018   0.078483   0.005014   0.034280
    24  H    0.000039   0.005600  -0.018152   0.008607
    25  O    0.000041  -0.016439   0.000250  -0.001299
    26  C    0.001790   1.121070  -0.077139   0.102571
    27  H   -0.000001   0.001369   0.001451   0.000262
    28  N    0.000595  -0.194572   0.296951   0.353581
    29  C   -0.000798  -0.231392  -0.014646  -0.049105
    30  O    0.000092  -0.007571  -0.001355  -0.003659
    31  H    0.000030   0.003794  -0.000087  -0.001633
    32  H    0.000005  -0.002099   0.000892  -0.000682
    33  Cl   0.001304   0.003183  -0.003963  -0.004048
    34  H   -0.001926  -0.000116   0.000887   0.001217
    35  H    0.004930   0.000843  -0.001660  -0.001420
    36  O    0.231541  -0.000576   0.000936   0.001667
    37  H    0.402299   0.000152  -0.000084  -0.000571
    38  H    0.000152   0.444892   0.005255  -0.012447
    39  H   -0.000084   0.005255   0.417490  -0.027923
    40  H   -0.000571  -0.012447  -0.027923   0.390380
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.165376  -0.013134  -0.022630   0.006402   0.000980  -0.000333
     2  C   -0.013134   0.021727   0.006623  -0.002514   0.000142  -0.001335
     3  C   -0.022630   0.006623  -0.005000   0.001189   0.000508  -0.000568
     4  H    0.006402  -0.002514   0.001189  -0.000279  -0.000142   0.000184
     5  H    0.000980   0.000142   0.000508  -0.000142  -0.000122   0.000063
     6  H   -0.000333  -0.001335  -0.000568   0.000184   0.000063   0.000016
     7  C    0.032142  -0.009205   0.003752  -0.000639  -0.000574   0.000847
     8  H    0.000988  -0.002957  -0.000375   0.000090  -0.000025   0.000088
     9  H    0.001234   0.000419   0.000404  -0.000037  -0.000033   0.000017
    10  H   -0.001230   0.001176  -0.000240  -0.000011   0.000042  -0.000087
    11  C    0.174679  -0.005671   0.015068  -0.004002  -0.000978   0.001373
    12  O    0.000173  -0.001772  -0.000150   0.000091  -0.000007   0.000066
    13  N    0.033580   0.000218   0.005585  -0.001324  -0.000408   0.000443
    14  H   -0.001256  -0.001502  -0.000208   0.000181   0.000069  -0.000028
    15  H    0.008623  -0.002252   0.000535  -0.000107  -0.000048   0.000056
    16  Cu  -0.048434   0.012057  -0.003149   0.000105   0.000281  -0.000517
    17  H    0.000153  -0.000071   0.000014  -0.000001   0.000000   0.000001
    18  H    0.000014   0.000002   0.000001  -0.000001   0.000000   0.000000
    19  H    0.000013  -0.000007   0.000000   0.000001   0.000000   0.000000
    20  C   -0.000221   0.000068   0.000004   0.000006   0.000000  -0.000004
    21  C    0.002786  -0.000670   0.000008  -0.000005  -0.000005   0.000025
    22  H   -0.000062   0.000043   0.000002  -0.000003   0.000000   0.000000
    23  C   -0.000251   0.000281   0.000017  -0.000045   0.000002  -0.000007
    24  H    0.000211  -0.000246  -0.000034   0.000031  -0.000002   0.000007
    25  O    0.000137   0.000009   0.000002  -0.000002   0.000000  -0.000001
    26  C    0.004850   0.002000   0.000815  -0.000446   0.000000  -0.000102
    27  H   -0.000005   0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.000430  -0.003751  -0.000326   0.000424  -0.000007   0.000082
    29  C   -0.013093   0.000357  -0.000520   0.000381   0.000011  -0.000023
    30  O    0.002927   0.000611   0.000102  -0.000054   0.000000  -0.000017
    31  H   -0.000101   0.000005  -0.000002   0.000002   0.000000   0.000000
    32  H    0.000010  -0.000010  -0.000001   0.000001   0.000000   0.000000
    33  Cl   0.011214  -0.009296  -0.000204   0.000243  -0.000024   0.000141
    34  H   -0.005143   0.001903  -0.001141   0.000211   0.000122  -0.000120
    35  H   -0.016142   0.006761  -0.000013  -0.000037   0.000188  -0.000401
    36  O   -0.004815   0.001499  -0.000357   0.000006   0.000000   0.000012
    37  H    0.003802  -0.000214   0.000242  -0.000062  -0.000019   0.000044
    38  H   -0.000020  -0.000028   0.000000   0.000004  -0.000002   0.000005
    39  H   -0.001189   0.000681  -0.000010  -0.000068   0.000000  -0.000012
    40  H   -0.000458  -0.000316  -0.000279   0.000097   0.000000   0.000055
               7          8          9         10         11         12
     1  C    0.032142   0.000988   0.001234  -0.001230   0.174679   0.000173
     2  C   -0.009205  -0.002957   0.000419   0.001176  -0.005671  -0.001772
     3  C    0.003752  -0.000375   0.000404  -0.000240   0.015068  -0.000150
     4  H   -0.000639   0.000090  -0.000037  -0.000011  -0.004002   0.000091
     5  H   -0.000574  -0.000025  -0.000033   0.000042  -0.000978  -0.000007
     6  H    0.000847   0.000088   0.000017  -0.000087   0.001373   0.000066
     7  C   -0.004953   0.001527  -0.000613  -0.000266  -0.020682   0.000255
     8  H    0.001527   0.000229   0.000023  -0.000244   0.001250   0.000044
     9  H   -0.000613   0.000023  -0.000087   0.000069  -0.001473   0.000017
    10  H   -0.000266  -0.000244   0.000069   0.000345   0.000522  -0.000017
    11  C   -0.020682   0.001250  -0.001473   0.000522  -0.165463   0.003236
    12  O    0.000255   0.000044   0.000017  -0.000017   0.003236  -0.002334
    13  N   -0.003893   0.000095  -0.000255   0.000038  -0.044783  -0.002697
    14  H    0.000662   0.000007   0.000000  -0.000010   0.002244   0.000026
    15  H   -0.000482   0.000177  -0.000020  -0.000034  -0.005625   0.000232
    16  Cu   0.001289  -0.000667   0.000188   0.000045   0.028441   0.001752
    17  H    0.000000   0.000001   0.000000   0.000000  -0.000136   0.000017
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000014  -0.000001
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000005
    20  C   -0.000002  -0.000001   0.000000   0.000000   0.000147  -0.000073
    21  C    0.000017   0.000010  -0.000002  -0.000002  -0.001906   0.000023
    22  H   -0.000003  -0.000002   0.000000   0.000000   0.000012  -0.000034
    23  C   -0.000019  -0.000005   0.000000   0.000001  -0.000119   0.000032
    24  H    0.000031   0.000007   0.000000  -0.000001   0.000264   0.000074
    25  O   -0.000001   0.000000   0.000000   0.000000  -0.000185  -0.000042
    26  C   -0.000475  -0.000048  -0.000009   0.000017  -0.009871  -0.000518
    27  H    0.000000   0.000000   0.000000   0.000000   0.000004  -0.000001
    28  N    0.000528   0.000040  -0.000009  -0.000010   0.006238   0.001434
    29  C    0.000315  -0.000011   0.000013  -0.000002   0.014933  -0.000378
    30  O   -0.000083  -0.000015  -0.000002   0.000002  -0.004479  -0.000928
    31  H    0.000001   0.000000   0.000000   0.000000   0.000147  -0.000024
    32  H    0.000001   0.000000   0.000000   0.000000   0.000004   0.000004
    33  Cl   0.001274   0.000478  -0.000005  -0.000061   0.004179   0.003472
    34  H    0.001113  -0.000107   0.000053  -0.000025   0.003758  -0.000007
    35  H   -0.000315  -0.000517   0.000124   0.000147   0.007295  -0.000437
    36  O   -0.000075  -0.000123   0.000034   0.000041   0.004183  -0.000416
    37  H   -0.000348   0.000038  -0.000058   0.000003  -0.003780   0.000107
    38  H   -0.000002   0.000000   0.000000   0.000000   0.000079  -0.000014
    39  H   -0.000055  -0.000006   0.000001   0.000002   0.000340  -0.000063
    40  H    0.000165   0.000018  -0.000001  -0.000007   0.001283   0.000392
              13         14         15         16         17         18
     1  C    0.033580  -0.001256   0.008623  -0.048434   0.000153   0.000014
     2  C    0.000218  -0.001502  -0.002252   0.012057  -0.000071   0.000002
     3  C    0.005585  -0.000208   0.000535  -0.003149   0.000014   0.000001
     4  H   -0.001324   0.000181  -0.000107   0.000105  -0.000001  -0.000001
     5  H   -0.000408   0.000069  -0.000048   0.000281   0.000000   0.000000
     6  H    0.000443  -0.000028   0.000056  -0.000517   0.000001   0.000000
     7  C   -0.003893   0.000662  -0.000482   0.001289   0.000000   0.000000
     8  H    0.000095   0.000007   0.000177  -0.000667   0.000001   0.000000
     9  H   -0.000255   0.000000  -0.000020   0.000188   0.000000   0.000000
    10  H    0.000038  -0.000010  -0.000034   0.000045   0.000000   0.000000
    11  C   -0.044783   0.002244  -0.005625   0.028441  -0.000136  -0.000014
    12  O   -0.002697   0.000026   0.000232   0.001752   0.000017  -0.000001
    13  N    0.123227   0.000571  -0.004195  -0.001677  -0.000012  -0.000010
    14  H    0.000571  -0.002384   0.000615   0.000435  -0.000028   0.000005
    15  H   -0.004195   0.000615  -0.003692  -0.000078   0.000009  -0.000002
    16  Cu  -0.001677   0.000435  -0.000078   0.833719  -0.000225  -0.000045
    17  H   -0.000012  -0.000028   0.000009  -0.000225  -0.000305   0.000021
    18  H   -0.000010   0.000005  -0.000002  -0.000045   0.000021   0.000000
    19  H   -0.000011  -0.000006   0.000003   0.000253   0.000029  -0.000030
    20  C    0.000403  -0.000057  -0.000038   0.000658  -0.000397   0.000420
    21  C   -0.002872  -0.000175   0.000147   0.007922  -0.000011  -0.000121
    22  H    0.000036   0.000006  -0.000017  -0.000510  -0.000064   0.000017
    23  C    0.000671   0.000311  -0.000224  -0.002964  -0.000027  -0.000151
    24  H   -0.000678  -0.000023   0.000180   0.000000   0.000307  -0.000033
    25  O    0.000014   0.000008  -0.000020  -0.001600  -0.000072   0.000007
    26  C    0.005904   0.000656  -0.001515  -0.026351  -0.000892  -0.000408
    27  H    0.000004   0.000002  -0.000001  -0.000021  -0.000016  -0.000014
    28  N   -0.013576  -0.000612   0.001404   0.002821   0.000625   0.000041
    29  C    0.005216  -0.001147   0.001058   0.021008   0.000781   0.000379
    30  O    0.001979   0.000227  -0.000538  -0.024199  -0.000158   0.000003
    31  H    0.000040  -0.000013   0.000007   0.000074   0.000009   0.000010
    32  H    0.000049  -0.000007   0.000001   0.000356   0.000056   0.000003
    33  Cl  -0.021049  -0.000358   0.002546  -0.040296   0.000168  -0.000014
    34  H    0.001120  -0.000163   0.000164  -0.000963   0.000002   0.000000
    35  H    0.007246  -0.000569  -0.000387   0.001823  -0.000023   0.000002
    36  O    0.000064   0.000016  -0.000001  -0.000034   0.000001   0.000000
    37  H   -0.000478   0.000030  -0.000042   0.000386  -0.000001   0.000000
    38  H    0.000018  -0.000020   0.000007  -0.000071   0.000159  -0.000085
    39  H    0.000508   0.000277  -0.000136  -0.001836  -0.000053  -0.000002
    40  H   -0.001588   0.000318   0.000182  -0.000715   0.000214  -0.000028
              19         20         21         22         23         24
     1  C    0.000013  -0.000221   0.002786  -0.000062  -0.000251   0.000211
     2  C   -0.000007   0.000068  -0.000670   0.000043   0.000281  -0.000246
     3  C    0.000000   0.000004   0.000008   0.000002   0.000017  -0.000034
     4  H    0.000001   0.000006  -0.000005  -0.000003  -0.000045   0.000031
     5  H    0.000000   0.000000  -0.000005   0.000000   0.000002  -0.000002
     6  H    0.000000  -0.000004   0.000025   0.000000  -0.000007   0.000007
     7  C    0.000000  -0.000002   0.000017  -0.000003  -0.000019   0.000031
     8  H    0.000000  -0.000001   0.000010  -0.000002  -0.000005   0.000007
     9  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000  -0.000002   0.000000   0.000001  -0.000001
    11  C   -0.000013   0.000147  -0.001906   0.000012  -0.000119   0.000264
    12  O    0.000005  -0.000073   0.000023  -0.000034   0.000032   0.000074
    13  N   -0.000011   0.000403  -0.002872   0.000036   0.000671  -0.000678
    14  H   -0.000006  -0.000057  -0.000175   0.000006   0.000311  -0.000023
    15  H    0.000003  -0.000038   0.000147  -0.000017  -0.000224   0.000180
    16  Cu   0.000253   0.000658   0.007922  -0.000510  -0.002964   0.000000
    17  H    0.000029  -0.000397  -0.000011  -0.000064  -0.000027   0.000307
    18  H   -0.000030   0.000420  -0.000121   0.000017  -0.000151  -0.000033
    19  H    0.000118  -0.001104   0.001431   0.000019  -0.000344   0.000143
    20  C   -0.001104   0.006489  -0.010997   0.000409   0.004653  -0.001591
    21  C    0.001431  -0.010997   0.009505  -0.001102  -0.002388   0.003543
    22  H    0.000019   0.000409  -0.001102  -0.000349   0.000991  -0.000173
    23  C   -0.000344   0.004653  -0.002388   0.000991  -0.003612  -0.001701
    24  H    0.000143  -0.001591   0.003543  -0.000173  -0.001701   0.001012
    25  O   -0.000065   0.000973  -0.003023   0.000050   0.000561  -0.000094
    26  C   -0.001145   0.013088  -0.034558   0.001375   0.006134  -0.003140
    27  H    0.000031  -0.000188  -0.000100   0.000013  -0.000022   0.000001
    28  N    0.000274  -0.005942   0.016090  -0.000133  -0.003989   0.002363
    29  C    0.000511  -0.007138   0.019615  -0.000670   0.002006  -0.000501
    30  O   -0.000158   0.001852  -0.005690   0.000527   0.001074  -0.001143
    31  H    0.000021  -0.000127   0.000366  -0.000066   0.000186  -0.000017
    32  H   -0.000023  -0.000080   0.000594   0.000181  -0.000289   0.000002
    33  Cl   0.000100  -0.000855   0.003204  -0.000406  -0.002434   0.001947
    34  H    0.000000  -0.000002   0.000015   0.000003   0.000001  -0.000007
    35  H   -0.000006   0.000048  -0.000296   0.000048   0.000154  -0.000150
    36  O    0.000000  -0.000001  -0.000002  -0.000001   0.000004  -0.000001
    37  H    0.000000   0.000000  -0.000015   0.000000  -0.000001   0.000003
    38  H    0.000129  -0.001404   0.003190  -0.000110  -0.000191   0.000146
    39  H   -0.000011   0.001043  -0.002104   0.000027   0.000119  -0.000574
    40  H    0.000072  -0.000689   0.002646  -0.000048  -0.000812   0.000171
              25         26         27         28         29         30
     1  C    0.000137   0.004850  -0.000005   0.000430  -0.013093   0.002927
     2  C    0.000009   0.002000   0.000002  -0.003751   0.000357   0.000611
     3  C    0.000002   0.000815   0.000000  -0.000326  -0.000520   0.000102
     4  H   -0.000002  -0.000446   0.000000   0.000424   0.000381  -0.000054
     5  H    0.000000   0.000000   0.000000  -0.000007   0.000011   0.000000
     6  H   -0.000001  -0.000102   0.000000   0.000082  -0.000023  -0.000017
     7  C   -0.000001  -0.000475   0.000000   0.000528   0.000315  -0.000083
     8  H    0.000000  -0.000048   0.000000   0.000040  -0.000011  -0.000015
     9  H    0.000000  -0.000009   0.000000  -0.000009   0.000013  -0.000002
    10  H    0.000000   0.000017   0.000000  -0.000010  -0.000002   0.000002
    11  C   -0.000185  -0.009871   0.000004   0.006238   0.014933  -0.004479
    12  O   -0.000042  -0.000518  -0.000001   0.001434  -0.000378  -0.000928
    13  N    0.000014   0.005904   0.000004  -0.013576   0.005216   0.001979
    14  H    0.000008   0.000656   0.000002  -0.000612  -0.001147   0.000227
    15  H   -0.000020  -0.001515  -0.000001   0.001404   0.001058  -0.000538
    16  Cu  -0.001600  -0.026351  -0.000021   0.002821   0.021008  -0.024199
    17  H   -0.000072  -0.000892  -0.000016   0.000625   0.000781  -0.000158
    18  H    0.000007  -0.000408  -0.000014   0.000041   0.000379   0.000003
    19  H   -0.000065  -0.001145   0.000031   0.000274   0.000511  -0.000158
    20  C    0.000973   0.013088  -0.000188  -0.005942  -0.007138   0.001852
    21  C   -0.003023  -0.034558  -0.000100   0.016090   0.019615  -0.005690
    22  H    0.000050   0.001375   0.000013  -0.000133  -0.000670   0.000527
    23  C    0.000561   0.006134  -0.000022  -0.003989   0.002006   0.001074
    24  H   -0.000094  -0.003140   0.000001   0.002363  -0.000501  -0.001143
    25  O    0.002983  -0.000628  -0.000008  -0.001258   0.002632   0.000235
    26  C   -0.000628   0.031598   0.000531  -0.029924   0.033492   0.004569
    27  H   -0.000008   0.000531   0.000090  -0.000095  -0.000130   0.000014
    28  N   -0.001258  -0.029924  -0.000095   0.119041  -0.015468  -0.017519
    29  C    0.002632   0.033492  -0.000130  -0.015468  -0.065640   0.010585
    30  O    0.000235   0.004569   0.000014  -0.017519   0.010585   0.079922
    31  H    0.000706   0.001493   0.000001  -0.000252  -0.002450   0.000542
    32  H    0.000016  -0.000619  -0.000017  -0.000259   0.000114  -0.000014
    33  Cl  -0.000429  -0.011760  -0.000019   0.010235   0.002433  -0.018135
    34  H    0.000001   0.000147   0.000000  -0.000120  -0.000154   0.000022
    35  H    0.000027   0.001706   0.000001  -0.001754  -0.000638   0.000902
    36  O    0.000000   0.000174   0.000000  -0.000044  -0.000157   0.000031
    37  H   -0.000004  -0.000141   0.000000   0.000072   0.000193  -0.000068
    38  H   -0.000137  -0.000618   0.000032   0.000756  -0.002316  -0.000077
    39  H    0.000035   0.005170  -0.000003  -0.003512   0.001247   0.000512
    40  H   -0.000179  -0.002586  -0.000005   0.003368  -0.000839  -0.001192
              31         32         33         34         35         36
     1  C   -0.000101   0.000010   0.011214  -0.005143  -0.016142  -0.004815
     2  C    0.000005  -0.000010  -0.009296   0.001903   0.006761   0.001499
     3  C   -0.000002  -0.000001  -0.000204  -0.001141  -0.000013  -0.000357
     4  H    0.000002   0.000001   0.000243   0.000211  -0.000037   0.000006
     5  H    0.000000   0.000000  -0.000024   0.000122   0.000188   0.000000
     6  H    0.000000   0.000000   0.000141  -0.000120  -0.000401   0.000012
     7  C    0.000001   0.000001   0.001274   0.001113  -0.000315  -0.000075
     8  H    0.000000   0.000000   0.000478  -0.000107  -0.000517  -0.000123
     9  H    0.000000   0.000000  -0.000005   0.000053   0.000124   0.000034
    10  H    0.000000   0.000000  -0.000061  -0.000025   0.000147   0.000041
    11  C    0.000147   0.000004   0.004179   0.003758   0.007295   0.004183
    12  O   -0.000024   0.000004   0.003472  -0.000007  -0.000437  -0.000416
    13  N    0.000040   0.000049  -0.021049   0.001120   0.007246   0.000064
    14  H   -0.000013  -0.000007  -0.000358  -0.000163  -0.000569   0.000016
    15  H    0.000007   0.000001   0.002546   0.000164  -0.000387  -0.000001
    16  Cu   0.000074   0.000356  -0.040296  -0.000963   0.001823  -0.000034
    17  H    0.000009   0.000056   0.000168   0.000002  -0.000023   0.000001
    18  H    0.000010   0.000003  -0.000014   0.000000   0.000002   0.000000
    19  H    0.000021  -0.000023   0.000100   0.000000  -0.000006   0.000000
    20  C   -0.000127  -0.000080  -0.000855  -0.000002   0.000048  -0.000001
    21  C    0.000366   0.000594   0.003204   0.000015  -0.000296  -0.000002
    22  H   -0.000066   0.000181  -0.000406   0.000003   0.000048  -0.000001
    23  C    0.000186  -0.000289  -0.002434   0.000001   0.000154   0.000004
    24  H   -0.000017   0.000002   0.001947  -0.000007  -0.000150  -0.000001
    25  O    0.000706   0.000016  -0.000429   0.000001   0.000027   0.000000
    26  C    0.001493  -0.000619  -0.011760   0.000147   0.001706   0.000174
    27  H    0.000001  -0.000017  -0.000019   0.000000   0.000001   0.000000
    28  N   -0.000252  -0.000259   0.010235  -0.000120  -0.001754  -0.000044
    29  C   -0.002450   0.000114   0.002433  -0.000154  -0.000638  -0.000157
    30  O    0.000542  -0.000014  -0.018135   0.000022   0.000902   0.000031
    31  H   -0.000467   0.000015  -0.000054   0.000000   0.000006  -0.000003
    32  H    0.000015  -0.000201  -0.000003  -0.000001  -0.000004   0.000000
    33  Cl  -0.000054  -0.000003   0.142002  -0.000160  -0.006473  -0.000205
    34  H    0.000000  -0.000001  -0.000160  -0.000448  -0.000328   0.000016
    35  H    0.000006  -0.000004  -0.006473  -0.000328   0.000305   0.000349
    36  O   -0.000003   0.000000  -0.000205   0.000016   0.000349  -0.000370
    37  H    0.000002   0.000000   0.000080   0.000048   0.000119   0.000266
    38  H   -0.000092   0.000016   0.000151   0.000001   0.000003   0.000000
    39  H    0.000033   0.000048  -0.000717   0.000012   0.000182  -0.000003
    40  H   -0.000036  -0.000005   0.001121  -0.000034  -0.000206  -0.000026
              37         38         39         40
     1  C    0.003802  -0.000020  -0.001189  -0.000458
     2  C   -0.000214  -0.000028   0.000681  -0.000316
     3  C    0.000242   0.000000  -0.000010  -0.000279
     4  H   -0.000062   0.000004  -0.000068   0.000097
     5  H   -0.000019  -0.000002   0.000000   0.000000
     6  H    0.000044   0.000005  -0.000012   0.000055
     7  C   -0.000348  -0.000002  -0.000055   0.000165
     8  H    0.000038   0.000000  -0.000006   0.000018
     9  H   -0.000058   0.000000   0.000001  -0.000001
    10  H    0.000003   0.000000   0.000002  -0.000007
    11  C   -0.003780   0.000079   0.000340   0.001283
    12  O    0.000107  -0.000014  -0.000063   0.000392
    13  N   -0.000478   0.000018   0.000508  -0.001588
    14  H    0.000030  -0.000020   0.000277   0.000318
    15  H   -0.000042   0.000007  -0.000136   0.000182
    16  Cu   0.000386  -0.000071  -0.001836  -0.000715
    17  H   -0.000001   0.000159  -0.000053   0.000214
    18  H    0.000000  -0.000085  -0.000002  -0.000028
    19  H    0.000000   0.000129  -0.000011   0.000072
    20  C    0.000000  -0.001404   0.001043  -0.000689
    21  C   -0.000015   0.003190  -0.002104   0.002646
    22  H    0.000000  -0.000110   0.000027  -0.000048
    23  C   -0.000001  -0.000191   0.000119  -0.000812
    24  H    0.000003   0.000146  -0.000574   0.000171
    25  O   -0.000004  -0.000137   0.000035  -0.000179
    26  C   -0.000141  -0.000618   0.005170  -0.002586
    27  H    0.000000   0.000032  -0.000003  -0.000005
    28  N    0.000072   0.000756  -0.003512   0.003368
    29  C    0.000193  -0.002316   0.001247  -0.000839
    30  O   -0.000068  -0.000077   0.000512  -0.001192
    31  H    0.000002  -0.000092   0.000033  -0.000036
    32  H    0.000000   0.000016   0.000048  -0.000005
    33  Cl   0.000080   0.000151  -0.000717   0.001121
    34  H    0.000048   0.000001   0.000012  -0.000034
    35  H    0.000119   0.000003   0.000182  -0.000206
    36  O    0.000266   0.000000  -0.000003  -0.000026
    37  H   -0.000299   0.000002   0.000000   0.000032
    38  H    0.000002   0.001006  -0.000150   0.000245
    39  H    0.000000  -0.000150  -0.001775  -0.000750
    40  H    0.000032   0.000245  -0.000750  -0.002543
 Mulliken charges and spin densities:
               1          2
     1  C   -0.852472  -0.008548
     2  C    0.443160   0.001631
     3  C   -0.620578  -0.000336
     4  H    0.120079  -0.000131
     5  H    0.192165   0.000014
     6  H    0.174298  -0.000028
     7  C   -0.776335   0.001237
     8  H    0.148993   0.000006
     9  H    0.173206  -0.000009
    10  H    0.167103   0.000203
    11  C    0.390555   0.000500
    12  O   -0.264603   0.001541
    13  N    0.160052   0.087525
    14  H    0.311111  -0.001902
    15  H    0.297845  -0.003505
    16  Cu  -0.145018   0.759260
    17  H    0.219496   0.000073
    18  H    0.155785  -0.000035
    19  H    0.177382   0.000229
    20  C   -0.750745  -0.000649
    21  C    0.448358   0.005093
    22  H    0.206062   0.000007
    23  C   -0.651119  -0.002398
    24  H    0.142863   0.000331
    25  O   -0.154472   0.000643
    26  C   -0.634930  -0.012033
    27  H    0.168344   0.000079
    28  N    0.167646   0.067709
    29  C    0.204816   0.006002
    30  O   -0.120456   0.032170
    31  H    0.366864  -0.000036
    32  H    0.197766  -0.000062
    33  Cl  -0.740840   0.072030
    34  H    0.215936  -0.000209
    35  H    0.273612  -0.001262
    36  O   -0.167280   0.000064
    37  H    0.368458  -0.000060
    38  H    0.345921   0.000614
    39  H    0.293890  -0.002795
    40  H    0.347083  -0.002962
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.578860  -0.009810
     2  C    0.659096   0.001422
     3  C   -0.134037  -0.000481
     7  C   -0.287033   0.001437
    11  C    0.390555   0.000500
    12  O   -0.264603   0.001541
    13  N    0.769008   0.082118
    16  Cu  -0.145018   0.759260
    20  C   -0.249234  -0.000376
    21  C    0.667854   0.005166
    23  C   -0.104428  -0.002123
    25  O    0.212392   0.000608
    26  C   -0.289009  -0.011419
    28  N    0.808619   0.061952
    29  C    0.204816   0.006002
    30  O   -0.120456   0.032170
    33  Cl  -0.740840   0.072030
    36  O    0.201178   0.000004
 APT charges:
               1
     1  C    0.223330
     2  C    0.187265
     3  C    0.023379
     4  H   -0.028712
     5  H   -0.007866
     6  H   -0.004883
     7  C    0.048360
     8  H   -0.024737
     9  H    0.012226
    10  H   -0.022354
    11  C    1.563412
    12  O   -1.175493
    13  N   -0.690880
    14  H    0.228343
    15  H    0.253051
    16  Cu   1.827248
    17  H   -0.057227
    18  H   -0.018612
    19  H    0.004751
    20  C    0.051593
    21  C    0.216718
    22  H   -0.011587
    23  C    0.015918
    24  H   -0.019135
    25  O   -0.967624
    26  C    0.201477
    27  H   -0.013262
    28  N   -0.709952
    29  C    1.616595
    30  O   -1.191503
    31  H    0.433914
    32  H    0.000595
    33  Cl  -0.899552
    34  H   -0.057575
    35  H    0.038993
    36  O   -0.959757
    37  H    0.415579
    38  H    0.009327
    39  H    0.241864
    40  H    0.246770
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262323
     2  C    0.129690
     3  C   -0.018081
     7  C    0.013496
    11  C    1.563412
    12  O   -1.175493
    13  N   -0.209486
    16  Cu   1.827248
    20  C    0.024471
    21  C    0.159492
    23  C   -0.014209
    25  O   -0.533710
    26  C    0.210805
    28  N   -0.221318
    29  C    1.616595
    30  O   -1.191503
    33  Cl  -0.899552
    36  O   -0.544178
 Electronic spatial extent (au):  <R**2>=           6932.4329
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.0577    Y=            -11.4167    Z=              1.7315  Tot=             11.7291
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -73.1455   YY=           -126.2467   ZZ=           -105.4842
   XY=              2.5309   XZ=              3.3652   YZ=             12.9302
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             28.4800   YY=            -24.6213   ZZ=             -3.8587
   XY=              2.5309   XZ=              3.3652   YZ=             12.9302
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             42.6824  YYY=            -54.0201  ZZZ=             40.4430  XYY=             29.8626
  XXY=             -5.0460  XXZ=             15.7295  XZZ=            -10.7291  YZZ=              0.9974
  YYZ=             27.9487  XYZ=              9.0177
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6217.7606 YYYY=          -1491.1183 ZZZZ=           -778.4993 XXXY=             96.0183
 XXXZ=             43.1373 YYYX=             36.7918 YYYZ=             82.8981 ZZZX=            -58.6825
 ZZZY=             61.9780 XXYY=          -1213.5834 XXZZ=          -1095.0375 YYZZ=           -374.6622
 XXYZ=            103.4816 YYXZ=             39.0587 ZZXY=             18.6817
 N-N= 2.165710155435D+03 E-N=-1.120577720664D+04  KE= 2.900700746316D+03
  Exact polarizability: 240.048  -5.679 210.759   7.523  -1.771 199.462
 Approx polarizability: 200.478  -4.892 187.725   6.015  -1.021 182.049
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00240      -2.69490      -0.96161      -0.89892
     2  C(13)              0.00256       2.88270       1.02862       0.96157
     3  C(13)             -0.00010      -0.10844      -0.03870      -0.03617
     4  H(1)              -0.00001      -0.04533      -0.01617      -0.01512
     5  H(1)               0.00000       0.00406       0.00145       0.00135
     6  H(1)               0.00000      -0.00749      -0.00267      -0.00250
     7  C(13)              0.00058       0.65401       0.23337       0.21815
     8  H(1)               0.00000       0.01658       0.00592       0.00553
     9  H(1)               0.00000      -0.01947      -0.00695      -0.00650
    10  H(1)               0.00006       0.27296       0.09740       0.09105
    11  C(13)              0.00099       1.11319       0.39722       0.37132
    12  O(17)             -0.00299       1.81349       0.64710       0.60491
    13  N(14)              0.08706      28.12800      10.03677       9.38249
    14  H(1)              -0.00116      -5.16359      -1.84250      -1.72239
    15  H(1)              -0.00160      -7.16655      -2.55720      -2.39050
    16  Cu(63)            -0.31143    -369.39614    -131.80972    -123.21729
    17  H(1)               0.00008       0.37821       0.13495       0.12616
    18  H(1)               0.00001       0.05601       0.01998       0.01868
    19  H(1)               0.00000      -0.00849      -0.00303      -0.00283
    20  C(13)              0.00038       0.42202       0.15059       0.14077
    21  C(13)              0.00001       0.00697       0.00249       0.00232
    22  H(1)               0.00000       0.00136       0.00048       0.00045
    23  C(13)             -0.00006      -0.07180      -0.02562      -0.02395
    24  H(1)               0.00001       0.04709       0.01680       0.01571
    25  O(17)              0.00035      -0.21105      -0.07531      -0.07040
    26  C(13)             -0.00199      -2.23457      -0.79735      -0.74537
    27  H(1)               0.00002       0.09297       0.03317       0.03101
    28  N(14)              0.06402      20.68631       7.38139       6.90021
    29  C(13)             -0.00269      -3.02094      -1.07795      -1.00768
    30  O(17)              0.06889     -41.75900     -14.90065     -13.92930
    31  H(1)               0.00000       0.00182       0.00065       0.00061
    32  H(1)              -0.00001      -0.02736      -0.00976      -0.00912
    33  Cl(35)             0.04311      18.90379       6.74534       6.30563
    34  H(1)               0.00009       0.39550       0.14112       0.13192
    35  H(1)               0.00005       0.21319       0.07607       0.07111
    36  O(17)             -0.00019       0.11776       0.04202       0.03928
    37  H(1)               0.00000       0.01111       0.00396       0.00371
    38  H(1)               0.00044       1.94566       0.69426       0.64900
    39  H(1)              -0.00102      -4.55774      -1.62631      -1.52030
    40  H(1)              -0.00135      -6.04704      -2.15774      -2.01708
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011694     -0.006033     -0.005660
     2   Atom        0.005264     -0.001900     -0.003363
     3   Atom        0.001205      0.000155     -0.001360
     4   Atom        0.000403      0.001382     -0.001785
     5   Atom        0.000677      0.000131     -0.000808
     6   Atom        0.000924     -0.000112     -0.000812
     7   Atom        0.002787     -0.001326     -0.001460
     8   Atom        0.001713     -0.000763     -0.000949
     9   Atom        0.001431     -0.000813     -0.000618
    10   Atom        0.001124     -0.000498     -0.000627
    11   Atom        0.005231     -0.005665      0.000434
    12   Atom        0.002211     -0.008668      0.006457
    13   Atom        0.095483     -0.048712     -0.046771
    14   Atom       -0.002124      0.012913     -0.010789
    15   Atom       -0.001051     -0.010682      0.011733
    16   Atom        0.810175      1.708902     -2.519077
    17   Atom        0.001312      0.000357     -0.001669
    18   Atom        0.001088     -0.000318     -0.000771
    19   Atom        0.001826     -0.000851     -0.000975
    20   Atom        0.001925     -0.000754     -0.001172
    21   Atom        0.003551     -0.000919     -0.002633
    22   Atom        0.003825     -0.002366     -0.001459
    23   Atom        0.003049     -0.002048     -0.001001
    24   Atom        0.002096     -0.003095      0.000999
    25   Atom        0.012943     -0.004571     -0.008372
    26   Atom        0.006878     -0.001646     -0.005232
    27   Atom        0.001053     -0.000399     -0.000653
    28   Atom       -0.021132      0.089738     -0.068606
    29   Atom        0.006774      0.002336     -0.009110
    30   Atom        0.070368     -0.067510     -0.002858
    31   Atom        0.001892     -0.001260     -0.000632
    32   Atom        0.001318     -0.001017     -0.000301
    33   Atom       -0.206352      0.332746     -0.126394
    34   Atom        0.002414     -0.001467     -0.000947
    35   Atom        0.007578     -0.003080     -0.004498
    36   Atom        0.001794     -0.001886      0.000091
    37   Atom        0.000787     -0.001445      0.000658
    38   Atom        0.001259     -0.000093     -0.001167
    39   Atom       -0.007776      0.010741     -0.002965
    40   Atom       -0.008041      0.011274     -0.003234
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001789     -0.001741      0.000188
     2   Atom        0.004075     -0.000381     -0.000194
     3   Atom        0.001871     -0.000272     -0.000254
     4   Atom        0.002573     -0.000072     -0.000266
     5   Atom        0.001121      0.000006     -0.000018
     6   Atom        0.001454     -0.000762     -0.000611
     7   Atom       -0.000085     -0.000378      0.000055
     8   Atom       -0.000189      0.000217     -0.000045
     9   Atom        0.000251     -0.000498     -0.000014
    10   Atom        0.000414      0.000131      0.000081
    11   Atom        0.001603     -0.006224     -0.000375
    12   Atom        0.002448     -0.011892     -0.002858
    13   Atom        0.095097      0.097758      0.047724
    14   Atom        0.008440      0.006787      0.007189
    15   Atom        0.004105      0.014170     -0.001410
    16   Atom        0.325816      2.727503      0.159544
    17   Atom       -0.002645     -0.000982      0.000804
    18   Atom       -0.000995      0.000392     -0.000200
    19   Atom       -0.000469      0.000188     -0.000007
    20   Atom       -0.001030      0.000011     -0.000028
    21   Atom       -0.002242     -0.000905      0.000274
    22   Atom        0.000194     -0.002439     -0.000104
    23   Atom       -0.001310     -0.002927      0.000670
    24   Atom       -0.002133     -0.005481      0.001763
    25   Atom       -0.006412      0.010397     -0.000130
    26   Atom       -0.003837      0.005738     -0.000262
    27   Atom       -0.000692     -0.000241      0.000105
    28   Atom       -0.095208      0.019730     -0.034782
    29   Atom       -0.005976      0.009762      0.003040
    30   Atom        0.077432      0.112766      0.049662
    31   Atom        0.001423      0.002889      0.001102
    32   Atom       -0.000729     -0.001562      0.000424
    33   Atom       -0.068735      0.026729     -0.219923
    34   Atom        0.001666      0.001694      0.000815
    35   Atom       -0.002373      0.000761      0.000201
    36   Atom        0.000396     -0.002409     -0.000029
    37   Atom        0.000102     -0.002169     -0.000087
    38   Atom       -0.002893      0.002897     -0.002103
    39   Atom       -0.008692     -0.000465      0.008756
    40   Atom       -0.002159     -0.001930     -0.013379
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0064    -0.862    -0.308    -0.288 -0.1329  0.8495 -0.5105
     1 C(13)  Bbb    -0.0056    -0.753    -0.269    -0.251  0.0324  0.5185  0.8545
              Bcc     0.0120     1.615     0.576     0.539  0.9906  0.0971 -0.0964
 
              Baa    -0.0037    -0.502    -0.179    -0.168 -0.4096  0.9106  0.0544
     2 C(13)  Bbb    -0.0034    -0.454    -0.162    -0.151  0.0595 -0.0328  0.9977
              Bcc     0.0071     0.956     0.341     0.319  0.9103  0.4119 -0.0407
 
              Baa    -0.0014    -0.188    -0.067    -0.063 -0.0854  0.2592  0.9620
     3 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.6031  0.7551 -0.2570
              Bcc     0.0027     0.357     0.127     0.119  0.7931  0.6022 -0.0919
 
              Baa    -0.0019    -1.004    -0.358    -0.335 -0.4332  0.4071  0.8041
     4 H(1)   Bbb    -0.0016    -0.876    -0.313    -0.292  0.6385 -0.4911  0.5926
              Bcc     0.0035     1.880     0.671     0.627  0.6361  0.7701 -0.0472
 
              Baa    -0.0008    -0.434    -0.155    -0.145 -0.1623  0.2108  0.9640
     5 H(1)   Bbb    -0.0007    -0.397    -0.142    -0.133 -0.5962  0.7575 -0.2660
              Bcc     0.0016     0.831     0.296     0.277  0.7863  0.6179 -0.0027
 
              Baa    -0.0012    -0.634    -0.226    -0.211 -0.2758  0.7288  0.6268
     6 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191  0.5676 -0.4027  0.7181
              Bcc     0.0023     1.205     0.430     0.402  0.7757  0.5538 -0.3026
 
              Baa    -0.0015    -0.202    -0.072    -0.067  0.0798 -0.2569  0.9631
     7 C(13)  Bbb    -0.0013    -0.177    -0.063    -0.059  0.0435  0.9662  0.2542
              Bcc     0.0028     0.379     0.135     0.126  0.9959 -0.0216 -0.0883
 
              Baa    -0.0010    -0.518    -0.185    -0.173 -0.0688  0.1528  0.9859
     8 H(1)   Bbb    -0.0008    -0.413    -0.147    -0.138  0.0877  0.9853 -0.1466
              Bcc     0.0017     0.931     0.332     0.311  0.9938 -0.0763  0.0812
 
              Baa    -0.0009    -0.455    -0.162    -0.152 -0.1680  0.9397 -0.2977
     9 H(1)   Bbb    -0.0007    -0.383    -0.137    -0.128  0.1771  0.3259  0.9287
              Bcc     0.0016     0.838     0.299     0.280  0.9698  0.1033 -0.2212
 
              Baa    -0.0007    -0.357    -0.127    -0.119  0.0661 -0.5492  0.8331
    10 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101 -0.2389  0.8019  0.5476
              Bcc     0.0012     0.659     0.235     0.220  0.9688  0.2352  0.0782
 
              Baa    -0.0060    -0.803    -0.286    -0.268 -0.2294  0.9590 -0.1664
    11 C(13)  Bbb    -0.0037    -0.493    -0.176    -0.164  0.5198  0.2653  0.8120
              Bcc     0.0097     1.296     0.462     0.432  0.8229  0.0998 -0.5594
 
              Baa    -0.0092     0.667     0.238     0.223 -0.1147  0.9890  0.0933
    12 O(17)  Bbb    -0.0077     0.560     0.200     0.187  0.7637  0.0277  0.6450
              Bcc     0.0170    -1.228    -0.438    -0.410 -0.6354 -0.1452  0.7584
 
              Baa    -0.0968    -3.734    -1.332    -1.246 -0.5662  0.4095  0.7154
    13 N(14)  Bbb    -0.0954    -3.680    -1.313    -1.227 -0.1193  0.8180 -0.5627
              Bcc     0.1922     7.414     2.646     2.473  0.8156  0.4040  0.4143
 
              Baa    -0.0148    -7.873    -2.809    -2.626 -0.4130 -0.1089  0.9042
    14 H(1)   Bbb    -0.0048    -2.587    -0.923    -0.863  0.8055 -0.5069  0.3069
              Bcc     0.0196    10.461     3.733     3.489  0.4249  0.8551  0.2971
 
              Baa    -0.0147    -7.832    -2.795    -2.613 -0.5872  0.7280  0.3539
    15 H(1)   Bbb    -0.0062    -3.330    -1.188    -1.111  0.5975  0.6848 -0.4173
              Bcc     0.0209    11.162     3.983     3.723  0.5461  0.0336  0.8371
 
              Baa    -4.0499  -573.388  -204.599  -191.261 -0.4896  0.0035  0.8719
    16 Cu(63) Bbb     1.5443   218.642    78.017    72.931 -0.3593  0.9103 -0.2055
              Bcc     2.5056   354.745   126.582   118.330  0.7945  0.4139  0.4444
 
              Baa    -0.0020    -1.048    -0.374    -0.350  0.2414 -0.0604  0.9685
    17 H(1)   Bbb    -0.0019    -0.988    -0.352    -0.330  0.6183  0.7788 -0.1056
              Bcc     0.0038     2.036     0.726     0.679  0.7479 -0.6243 -0.2254
 
              Baa    -0.0008    -0.453    -0.162    -0.151 -0.2290 -0.0635  0.9714
    18 H(1)   Bbb    -0.0008    -0.444    -0.159    -0.148  0.4283  0.8895  0.1591
              Bcc     0.0017     0.898     0.320     0.299  0.8741 -0.4525  0.1765
 
              Baa    -0.0010    -0.532    -0.190    -0.177 -0.1185 -0.3391  0.9333
    19 H(1)   Bbb    -0.0009    -0.492    -0.175    -0.164  0.1340  0.9258  0.3534
              Bcc     0.0019     1.023     0.365     0.341  0.9839 -0.1669  0.0642
 
              Baa    -0.0012    -0.158    -0.056    -0.053  0.0899  0.2810  0.9555
    20 C(13)  Bbb    -0.0011    -0.147    -0.053    -0.049  0.3091  0.9041 -0.2950
              Bcc     0.0023     0.305     0.109     0.102  0.9468 -0.3218  0.0056
 
              Baa    -0.0028    -0.371    -0.132    -0.124  0.1572  0.0444  0.9866
    21 C(13)  Bbb    -0.0018    -0.247    -0.088    -0.082  0.3677  0.9245 -0.1002
              Bcc     0.0046     0.618     0.220     0.206  0.9166 -0.3785 -0.1290
 
              Baa    -0.0024    -1.294    -0.462    -0.432  0.3137  0.4440  0.8393
    22 H(1)   Bbb    -0.0024    -1.259    -0.449    -0.420 -0.1874  0.8955 -0.4037
              Bcc     0.0048     2.553     0.911     0.852  0.9308  0.0306 -0.3641
 
              Baa    -0.0025    -0.340    -0.121    -0.114  0.4771  0.0785  0.8754
    23 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106  0.1459  0.9751 -0.1669
              Bcc     0.0049     0.657     0.234     0.219  0.8667 -0.2073 -0.4537
 
              Baa    -0.0040    -2.147    -0.766    -0.716  0.6768  0.4547  0.5789
    24 H(1)   Bbb    -0.0037    -1.993    -0.711    -0.665 -0.1519  0.8558 -0.4946
              Bcc     0.0078     4.141     1.477     1.381  0.7203 -0.2468 -0.6483
 
              Baa    -0.0133     0.963     0.343     0.321 -0.4129 -0.2904  0.8632
    25 O(17)  Bbb    -0.0054     0.392     0.140     0.131  0.1153  0.9235  0.3658
              Bcc     0.0187    -1.355    -0.483    -0.452  0.9034 -0.2506  0.3479
 
              Baa    -0.0078    -1.044    -0.372    -0.348 -0.4043 -0.2150  0.8890
    26 C(13)  Bbb    -0.0025    -0.338    -0.121    -0.113  0.1900  0.9310  0.3115
              Bcc     0.0103     1.382     0.493     0.461  0.8947 -0.2949  0.3356
 
              Baa    -0.0007    -0.369    -0.132    -0.123 -0.0661 -0.4726  0.8788
    27 H(1)   Bbb    -0.0007    -0.359    -0.128    -0.120  0.3852  0.8003  0.4594
              Bcc     0.0014     0.728     0.260     0.243  0.9205 -0.3689 -0.1292
 
              Baa    -0.0761    -2.935    -1.047    -0.979  0.5539  0.4631  0.6919
    28 N(14)  Bbb    -0.0756    -2.917    -1.041    -0.973 -0.6729 -0.2403  0.6996
              Bcc     0.1517     5.852     2.088     1.952 -0.4902  0.8531 -0.1786
 
              Baa    -0.0154    -2.067    -0.737    -0.689 -0.4506 -0.2962  0.8422
    29 C(13)  Bbb     0.0023     0.304     0.109     0.102  0.2284  0.8737  0.4295
              Bcc     0.0131     1.762     0.629     0.588  0.8630 -0.3859  0.3260
 
              Baa    -0.1023     7.400     2.641     2.468 -0.4264  0.9040  0.0321
    30 O(17)  Bbb    -0.0834     6.033     2.153     2.012 -0.4836 -0.2579  0.8364
              Bcc     0.1856   -13.433    -4.793    -4.481  0.7644  0.3411  0.5471
 
              Baa    -0.0025    -1.360    -0.485    -0.454 -0.4954 -0.1796  0.8499
    31 H(1)   Bbb    -0.0018    -0.964    -0.344    -0.322 -0.3534  0.9354 -0.0083
              Bcc     0.0044     2.324     0.829     0.775  0.7935  0.3045  0.5269
 
              Baa    -0.0013    -0.671    -0.240    -0.224  0.5557  0.3895  0.7345
    32 H(1)   Bbb    -0.0012    -0.648    -0.231    -0.216 -0.0238  0.8906 -0.4542
              Bcc     0.0025     1.319     0.471     0.440  0.8311 -0.2349 -0.5041
 
              Baa    -0.2156   -11.286    -4.027    -3.765  0.7374  0.3290  0.5899
    33 Cl(35) Bbb    -0.2140   -11.200    -3.997    -3.736 -0.6656  0.2050  0.7176
              Bcc     0.4296    22.486     8.024     7.501 -0.1152  0.9218 -0.3701
 
              Baa    -0.0021    -1.143    -0.408    -0.381 -0.2188  0.9223 -0.3184
    34 H(1)   Bbb    -0.0016    -0.870    -0.311    -0.290 -0.4463  0.1956  0.8732
              Bcc     0.0038     2.014     0.719     0.672  0.8677  0.3332  0.3689
 
              Baa    -0.0047    -2.483    -0.886    -0.828 -0.1165 -0.2964  0.9479
    35 H(1)   Bbb    -0.0035    -1.850    -0.660    -0.617  0.1788  0.9326  0.3136
              Bcc     0.0081     4.333     1.546     1.445  0.9770 -0.2060  0.0557
 
              Baa    -0.0020     0.146     0.052     0.049 -0.3080  0.8883 -0.3407
    36 O(17)  Bbb    -0.0015     0.109     0.039     0.036  0.4886  0.4549  0.7445
              Bcc     0.0035    -0.255    -0.091    -0.085  0.8163  0.0628 -0.5741
 
              Baa    -0.0015    -0.777    -0.277    -0.259 -0.4863  0.7376 -0.4685
    37 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256  0.4990  0.6745  0.5440
              Bcc     0.0029     1.545     0.551     0.515  0.7173  0.0308 -0.6961
 
              Baa    -0.0031    -1.663    -0.593    -0.555 -0.4768  0.1467  0.8667
    38 H(1)   Bbb    -0.0024    -1.261    -0.450    -0.421  0.5376  0.8288  0.1554
              Bcc     0.0055     2.924     1.043     0.975  0.6955 -0.5400  0.4740
 
              Baa    -0.0124    -6.596    -2.354    -2.200  0.8106  0.4479 -0.3772
    39 H(1)   Bbb    -0.0052    -2.788    -0.995    -0.930  0.4991 -0.1917  0.8451
              Bcc     0.0176     9.384     3.349     3.130 -0.3062  0.8733  0.3789
 
              Baa    -0.0128    -6.834    -2.438    -2.279  0.5032  0.4537  0.7355
    40 H(1)   Bbb    -0.0065    -3.447    -1.230    -1.150  0.8636 -0.2325 -0.4474
              Bcc     0.0193    10.280     3.668     3.429 -0.0320  0.8603 -0.5088
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Aug  4 09:50:19 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 8.09568004D-01-4.49166599D+00 6.81221962D-01
 Polarizability= 2.40048451D+02-5.67873434D+00 2.10759226D+02
                 7.52257502D+00-1.77060942D+00 1.99461714D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.4441   -3.0830    0.0030    0.0040    0.0068   12.4280
 Low frequencies ---   27.7024   30.8139   32.7206
 Diagonal vibrational polarizability:
      291.8165903      89.9500331     202.9585334
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     26.5396                30.0840                32.6034
 Red. masses --      4.6496                 5.1851                 4.5427
 Frc consts  --      0.0019                 0.0028                 0.0028
 IR Inten    --      2.8778                 2.0137                 1.6070
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.03     0.01   0.00   0.01     0.02   0.00   0.05
     2   6     0.00  -0.03   0.07    -0.04   0.05   0.04    -0.06   0.12  -0.01
     3   6     0.12  -0.04   0.03    -0.10   0.05   0.05    -0.16   0.05  -0.14
     4   1     0.14   0.03  -0.02    -0.13   0.00   0.04    -0.21  -0.01  -0.21
     5   1     0.15  -0.08   0.05    -0.15   0.09   0.08    -0.23   0.15  -0.18
     6   1     0.16  -0.07   0.04    -0.08   0.07   0.05    -0.13  -0.04  -0.13
     7   6    -0.01  -0.12   0.17    -0.01   0.12   0.04    -0.01   0.20   0.06
     8   1    -0.09  -0.11   0.21     0.04   0.12   0.03     0.07   0.25   0.14
     9   1     0.05  -0.16   0.19     0.00   0.14   0.04     0.01   0.13   0.07
    10   1     0.00  -0.15   0.20    -0.04   0.15   0.05    -0.07   0.30   0.01
    11   6     0.05  -0.01   0.02     0.02   0.02   0.01     0.05  -0.12   0.05
    12   8     0.07   0.01  -0.04     0.02   0.00   0.00     0.06  -0.10   0.02
    13   7    -0.05   0.10  -0.06    -0.01  -0.07   0.02    -0.01  -0.02   0.02
    14   1    -0.04   0.11  -0.15    -0.03  -0.07   0.07    -0.02  -0.03   0.02
    15   1    -0.10   0.18  -0.02    -0.01  -0.11   0.00    -0.03  -0.03   0.02
    16  29    -0.01   0.05  -0.08     0.00  -0.06  -0.01     0.00   0.00  -0.03
    17   1    -0.01   0.01  -0.02     0.11   0.13  -0.12     0.04  -0.02   0.10
    18   1    -0.12  -0.12   0.11     0.11   0.16  -0.12     0.00   0.04   0.13
    19   1    -0.04  -0.11   0.21    -0.03   0.22  -0.02     0.02   0.01   0.07
    20   6    -0.04  -0.08   0.14     0.05   0.21  -0.08     0.02   0.00   0.10
    21   6     0.00  -0.02   0.04     0.04   0.13  -0.06     0.03  -0.01   0.07
    22   1     0.13   0.01   0.13    -0.11   0.20   0.06     0.06  -0.05   0.00
    23   6     0.11   0.04   0.07    -0.04   0.20   0.00     0.06  -0.06   0.03
    24   1     0.13   0.09   0.02    -0.04   0.15   0.00     0.07  -0.07   0.01
    25   8    -0.11  -0.09   0.10    -0.10  -0.08   0.16    -0.01   0.10  -0.03
    26   6    -0.07  -0.03  -0.02     0.03  -0.02  -0.03     0.01   0.04   0.04
    27   1     0.00  -0.07   0.17     0.07   0.31  -0.10     0.04  -0.03   0.13
    28   7    -0.05   0.02  -0.12     0.04  -0.05  -0.05     0.02   0.02   0.02
    29   6    -0.07  -0.04   0.02    -0.05  -0.06   0.08     0.00   0.06  -0.03
    30   8    -0.03  -0.01  -0.02    -0.06  -0.07   0.09     0.00   0.05  -0.07
    31   1    -0.11  -0.10   0.13    -0.14  -0.10   0.23    -0.01   0.11  -0.07
    32   1     0.14   0.04   0.10    -0.01   0.30  -0.02     0.07  -0.09   0.06
    33  17     0.04   0.06  -0.07     0.08  -0.08  -0.12    -0.04  -0.02  -0.06
    34   1    -0.05   0.00   0.07    -0.05   0.03   0.04    -0.08   0.20  -0.02
    35   1    -0.10   0.01   0.08     0.05   0.01  -0.01     0.09   0.04   0.13
    36   8     0.09  -0.06   0.07     0.03   0.05   0.02     0.07  -0.23   0.10
    37   1     0.13  -0.07   0.06     0.04   0.06   0.01     0.10  -0.28   0.10
    38   1    -0.15  -0.06  -0.03     0.07  -0.08  -0.09    -0.01   0.08   0.07
    39   1    -0.01   0.07  -0.16     0.06  -0.03  -0.06     0.03   0.00   0.03
    40   1    -0.09  -0.03  -0.19     0.05  -0.09  -0.06     0.01   0.03   0.02
                      4                      5                      6
                      A                      A                      A
 Frequencies --     47.9569                63.0667                82.5516
 Red. masses --      5.8383                 3.5232                 3.6976
 Frc consts  --      0.0079                 0.0083                 0.0148
 IR Inten    --     11.2670                 0.6702                 2.0677
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.02     0.03   0.02  -0.02     0.03  -0.05   0.01
     2   6     0.02  -0.01  -0.03     0.02   0.02   0.00     0.04  -0.05   0.02
     3   6     0.07  -0.05  -0.13     0.05   0.01  -0.01    -0.08   0.02   0.20
     4   1     0.09   0.01  -0.16     0.04   0.02  -0.04    -0.04  -0.01   0.41
     5   1     0.10  -0.05  -0.18     0.04   0.01   0.00    -0.01  -0.02   0.14
     6   1     0.07  -0.13  -0.13     0.07   0.00  -0.01    -0.26   0.14   0.18
     7   6     0.00  -0.08   0.01     0.02   0.00   0.04     0.04   0.05  -0.20
     8   1    -0.04  -0.06   0.08     0.01   0.01   0.06     0.10  -0.05  -0.44
     9   1    -0.01  -0.17   0.02     0.05  -0.01   0.05    -0.02   0.30  -0.23
    10   1     0.02  -0.08  -0.04     0.02   0.01   0.05     0.04  -0.02  -0.09
    11   6    -0.02  -0.03   0.03     0.05   0.00  -0.02     0.03  -0.02   0.01
    12   8    -0.02   0.09   0.02     0.05  -0.08  -0.03     0.03   0.13   0.00
    13   7     0.00   0.08   0.01     0.01   0.02  -0.04     0.04  -0.04   0.02
    14   1     0.00   0.09  -0.06     0.00   0.02  -0.07     0.06  -0.04   0.05
    15   1     0.00   0.15   0.04     0.00   0.04  -0.04     0.02  -0.07   0.01
    16  29     0.00   0.04   0.06     0.02   0.00  -0.05     0.02   0.04  -0.02
    17   1    -0.11  -0.04   0.05     0.08  -0.11   0.18    -0.04  -0.01  -0.02
    18   1     0.02   0.10  -0.09     0.12   0.35   0.12    -0.03  -0.03  -0.04
    19   1    -0.06   0.07  -0.20    -0.07   0.29  -0.18    -0.03  -0.02  -0.01
    20   6    -0.06   0.05  -0.12     0.01   0.20   0.01    -0.03  -0.02  -0.03
    21   6    -0.11  -0.01  -0.01    -0.02  -0.03   0.04    -0.04  -0.01  -0.02
    22   1    -0.25  -0.05  -0.12    -0.30  -0.12  -0.21    -0.03   0.00  -0.01
    23   6    -0.22  -0.07  -0.05    -0.16  -0.20  -0.08    -0.04   0.00  -0.01
    24   1    -0.24  -0.14   0.00    -0.16  -0.39  -0.08    -0.04   0.00  -0.01
    25   8     0.04   0.00   0.00    -0.08  -0.03   0.12    -0.04  -0.08   0.10
    26   6    -0.03   0.01   0.05    -0.02  -0.02   0.04    -0.02  -0.01  -0.01
    27   1    -0.12   0.02  -0.15     0.02   0.13   0.04    -0.04  -0.01  -0.04
    28   7    -0.06   0.01   0.14    -0.01  -0.01   0.03    -0.03   0.03  -0.01
    29   6     0.01   0.01   0.04    -0.02  -0.01   0.03     0.00  -0.02   0.01
    30   8     0.01   0.01   0.07     0.02   0.00  -0.05     0.06   0.02  -0.05
    31   1     0.06   0.00   0.00    -0.08  -0.03   0.11    -0.01  -0.09   0.11
    32   1    -0.25  -0.08  -0.07    -0.12  -0.21  -0.04    -0.04   0.00  -0.02
    33  17     0.18   0.02  -0.14    -0.04   0.03   0.07    -0.05   0.03   0.00
    34   1     0.02   0.07  -0.04     0.00   0.03   0.00     0.14  -0.19   0.04
    35   1    -0.05   0.01   0.07     0.02   0.02   0.00     0.03  -0.05   0.01
    36   8    -0.03  -0.21   0.05     0.06   0.07  -0.01     0.02  -0.18   0.03
    37   1    -0.03  -0.21   0.05     0.07   0.04  -0.02     0.02  -0.15   0.03
    38   1     0.02   0.01   0.04    -0.02  -0.01   0.04    -0.03  -0.04  -0.02
    39   1    -0.11  -0.06   0.19    -0.02  -0.06   0.06    -0.04   0.02  -0.01
    40   1    -0.05   0.09   0.20    -0.04   0.05   0.05    -0.04   0.04  -0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     90.2967                92.5042               119.1367
 Red. masses --      3.6525                 5.6018                 8.4545
 Frc consts  --      0.0175                 0.0282                 0.0707
 IR Inten    --      3.3357                 5.4388                 7.6555
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.02  -0.02    -0.01   0.00  -0.01    -0.02  -0.01  -0.08
     2   6     0.03   0.02  -0.02    -0.02   0.03  -0.01    -0.05  -0.02   0.02
     3   6     0.05  -0.02  -0.11     0.01  -0.03  -0.16    -0.04   0.01   0.08
     4   1     0.00  -0.05  -0.24    -0.04  -0.06  -0.33    -0.05  -0.01   0.07
     5   1    -0.02   0.03  -0.07    -0.06   0.03  -0.12    -0.06   0.00   0.13
     6   1     0.16  -0.08  -0.10     0.16  -0.13  -0.14     0.00   0.06   0.08
     7   6     0.05   0.01   0.08    -0.01  -0.02   0.11    -0.02   0.02   0.07
     8   1     0.06   0.07   0.21    -0.01   0.07   0.30    -0.04  -0.01   0.01
     9   1     0.07  -0.13   0.10    -0.01  -0.22   0.13     0.04   0.10   0.07
    10   1     0.03   0.07   0.01    -0.02   0.07  -0.01    -0.06   0.01   0.16
    11   6     0.05   0.02  -0.02    -0.03   0.12   0.00     0.05   0.04  -0.10
    12   8     0.04   0.02  -0.01    -0.04   0.42  -0.01     0.07   0.23  -0.16
    13   7     0.05  -0.07   0.01     0.01  -0.06   0.05    -0.05  -0.02  -0.14
    14   1     0.05  -0.07   0.07     0.01  -0.07   0.12    -0.09  -0.02  -0.19
    15   1     0.06  -0.12  -0.02     0.04  -0.12   0.02    -0.07   0.03  -0.12
    16  29     0.04   0.01  -0.02     0.00  -0.02   0.03    -0.01  -0.11  -0.09
    17   1    -0.19   0.08  -0.10     0.14  -0.06   0.04    -0.07   0.06  -0.01
    18   1    -0.10  -0.26  -0.19     0.09   0.14   0.09    -0.02  -0.08  -0.06
    19   1    -0.04  -0.19   0.06     0.03   0.11  -0.03    -0.03  -0.03   0.08
    20   6    -0.09  -0.13  -0.08     0.07   0.07   0.03    -0.04   0.00   0.00
    21   6    -0.10   0.03  -0.02     0.08  -0.03   0.00    -0.05   0.04   0.04
    22   1     0.00   0.10   0.14     0.01  -0.06  -0.08    -0.07   0.09   0.15
    23   6    -0.08   0.14   0.07     0.06  -0.08  -0.04    -0.07   0.11   0.10
    24   1    -0.09   0.24   0.10     0.07  -0.14  -0.06    -0.07   0.12   0.11
    25   8    -0.02  -0.03   0.10    -0.01  -0.07   0.05    -0.01   0.16  -0.11
    26   6    -0.02   0.00   0.06     0.03  -0.03  -0.04    -0.01   0.01   0.09
    27   1    -0.13  -0.03  -0.16     0.10   0.04   0.07    -0.05   0.07  -0.04
    28   7    -0.05   0.01   0.14     0.04  -0.03  -0.09    -0.02  -0.08   0.15
    29   6     0.01   0.00   0.03     0.02  -0.04  -0.02    -0.04   0.04   0.00
    30   8     0.08   0.04  -0.06     0.04  -0.03  -0.04    -0.10  -0.03  -0.01
    31   1     0.03  -0.02   0.06    -0.02  -0.08   0.07    -0.05   0.18  -0.19
    32   1    -0.13   0.16   0.02     0.09  -0.09  -0.02    -0.07   0.16   0.07
    33  17    -0.11  -0.04  -0.02    -0.08  -0.02   0.02     0.14   0.04   0.21
    34   1    -0.02   0.08  -0.03    -0.08   0.13  -0.03    -0.11  -0.07   0.03
    35   1     0.09  -0.01  -0.04     0.03  -0.01  -0.07    -0.04  -0.02  -0.08
    36   8     0.04   0.06  -0.02    -0.05  -0.09   0.00     0.09  -0.13  -0.02
    37   1     0.04   0.08  -0.03    -0.06   0.05  -0.01     0.14  -0.07  -0.05
    38   1     0.04  -0.01   0.04     0.00  -0.04  -0.04     0.07   0.05   0.10
    39   1    -0.10  -0.11   0.22     0.07   0.08  -0.17    -0.02  -0.24   0.26
    40   1    -0.06   0.15   0.23     0.06  -0.14  -0.16    -0.01   0.06   0.25
                     10                     11                     12
                      A                      A                      A
 Frequencies --    129.1153               139.7931               166.3983
 Red. masses --      9.7015                 3.6987                 5.5441
 Frc consts  --      0.0953                 0.0426                 0.0904
 IR Inten    --      0.4329                 2.1421                 4.2664
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.05  -0.06    -0.03   0.13   0.02    -0.12   0.02  -0.08
     2   6     0.11   0.05  -0.02     0.03   0.07  -0.01    -0.14  -0.02   0.02
     3   6     0.13   0.07   0.03     0.12   0.10   0.01    -0.10   0.01   0.09
     4   1     0.16   0.11   0.08     0.24   0.25   0.18    -0.10   0.02   0.07
     5   1     0.17   0.03   0.02     0.29  -0.02  -0.11    -0.11  -0.01   0.15
     6   1     0.09   0.10   0.02    -0.06   0.09   0.00    -0.06   0.07   0.09
     7   6     0.12   0.08  -0.03    -0.02  -0.02  -0.07    -0.14  -0.03   0.11
     8   1     0.11   0.03  -0.13    -0.11  -0.08  -0.18    -0.21  -0.06   0.06
     9   1     0.16   0.19  -0.04    -0.02   0.09  -0.08    -0.05   0.02   0.12
    10   1     0.10   0.04   0.06     0.03  -0.14   0.01    -0.15  -0.09   0.22
    11   6     0.15   0.03  -0.06    -0.01   0.03   0.02    -0.06  -0.01  -0.10
    12   8     0.16   0.08  -0.09    -0.01   0.00   0.02    -0.05  -0.03  -0.14
    13   7     0.07   0.06  -0.11    -0.05   0.20  -0.04    -0.11   0.09  -0.12
    14   1     0.03   0.06  -0.21    -0.13   0.21  -0.28    -0.13   0.10  -0.25
    15   1     0.09   0.18  -0.06    -0.01   0.43   0.04    -0.10   0.21  -0.07
    16  29    -0.04   0.00   0.07    -0.01  -0.06   0.04     0.04   0.03  -0.02
    17   1    -0.03  -0.04   0.04     0.05   0.02  -0.03     0.03   0.00   0.04
    18   1    -0.04   0.03   0.05     0.06  -0.02  -0.05     0.11   0.02  -0.03
    19   1     0.00  -0.01  -0.07     0.00   0.02   0.06     0.12  -0.01  -0.11
    20   6    -0.03  -0.03   0.00     0.03   0.03   0.00     0.08  -0.02  -0.05
    21   6    -0.03  -0.03   0.02     0.03   0.01   0.01     0.05   0.00   0.01
    22   1    -0.07  -0.05  -0.02     0.00   0.04   0.08     0.05  -0.02  -0.03
    23   6    -0.05  -0.06  -0.01     0.00   0.05   0.04     0.04  -0.02   0.00
    24   1    -0.05  -0.08   0.00     0.00   0.06   0.06     0.03  -0.02   0.02
    25   8     0.07   0.03  -0.17    -0.04   0.01   0.02     0.17  -0.07   0.09
    26   6    -0.04  -0.01  -0.01     0.03  -0.04   0.02     0.09   0.02   0.04
    27   1    -0.05  -0.10   0.02     0.05   0.10  -0.03     0.03  -0.07  -0.07
    28   7    -0.02  -0.02  -0.05     0.03  -0.09   0.05     0.06   0.08   0.08
    29   6    -0.08  -0.03   0.08     0.01  -0.02  -0.04     0.13   0.00   0.10
    30   8    -0.24  -0.11   0.39     0.05  -0.01  -0.17     0.12   0.01   0.16
    31   1     0.02   0.00  -0.08    -0.04   0.03  -0.05     0.20  -0.08   0.14
    32   1    -0.04  -0.06   0.00     0.00   0.09   0.02     0.02  -0.04  -0.01
    33  17    -0.19  -0.05  -0.07    -0.06  -0.06  -0.02    -0.07  -0.04  -0.03
    34   1     0.10   0.02  -0.02     0.07   0.07  -0.01    -0.22  -0.06   0.02
    35   1     0.10   0.06  -0.03    -0.08   0.14   0.09    -0.18   0.01  -0.05
    36   8     0.19  -0.04  -0.01    -0.01  -0.04   0.04    -0.03  -0.06  -0.05
    37   1     0.23  -0.04  -0.02     0.00  -0.11   0.05     0.01  -0.10  -0.06
    38   1    -0.06  -0.02   0.00     0.07  -0.02   0.03     0.09  -0.01   0.02
    39   1     0.01   0.04  -0.08     0.02  -0.09   0.05     0.01   0.00   0.14
    40   1    -0.04  -0.07  -0.09     0.05  -0.10   0.06     0.05   0.16   0.13
                     13                     14                     15
                      A                      A                      A
 Frequencies --    175.4532               190.4799               206.6586
 Red. masses --      9.0256                 3.4328                 2.7070
 Frc consts  --      0.1637                 0.0734                 0.0681
 IR Inten    --     17.0679                 0.5827                 2.0185
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.08  -0.14     0.00  -0.02   0.00     0.04   0.04  -0.06
     2   6    -0.04  -0.07  -0.01    -0.01  -0.02   0.00     0.03   0.04   0.03
     3   6    -0.09  -0.04   0.05    -0.03  -0.02   0.00     0.11   0.10   0.14
     4   1    -0.19  -0.17  -0.11    -0.05  -0.05  -0.02     0.01   0.01  -0.09
     5   1    -0.25   0.03   0.23    -0.06   0.00   0.01    -0.04   0.11   0.44
     6   1     0.11   0.03   0.07    -0.01  -0.02   0.00     0.42   0.22   0.16
     7   6     0.02   0.05   0.08     0.00   0.00   0.00     0.05   0.06   0.10
     8   1     0.04   0.02   0.02     0.01   0.00   0.01     0.14   0.18   0.33
     9   1     0.14   0.14   0.09    -0.01  -0.02   0.00    -0.01  -0.19   0.10
    10   1    -0.07   0.07   0.22    -0.01   0.01  -0.01     0.04   0.21  -0.11
    11   6     0.08  -0.04  -0.16     0.00  -0.01   0.00    -0.04  -0.02  -0.05
    12   8     0.11  -0.05  -0.22     0.00  -0.01   0.00    -0.07  -0.05   0.04
    13   7     0.01  -0.05  -0.13     0.00  -0.01   0.01     0.05  -0.01  -0.02
    14   1     0.05  -0.04  -0.17     0.01  -0.01   0.02     0.04  -0.02   0.03
    15   1     0.07   0.02  -0.11     0.00  -0.02   0.00     0.08  -0.06  -0.04
    16  29    -0.12   0.03   0.22     0.02   0.02  -0.01     0.01   0.00   0.00
    17   1     0.01   0.00   0.00     0.09   0.01   0.00    -0.01   0.00  -0.01
    18   1     0.00  -0.01   0.00    -0.01   0.32   0.24    -0.03   0.01   0.02
    19   1    -0.02   0.01   0.04    -0.04   0.22  -0.08    -0.02   0.01   0.01
    20   6    -0.01   0.01   0.01    -0.02   0.15   0.11    -0.02   0.00   0.01
    21   6     0.00   0.00   0.00    -0.02   0.02   0.07    -0.01   0.00   0.00
    22   1     0.06  -0.01  -0.01    -0.32   0.14   0.28    -0.02   0.01   0.00
    23   6     0.00   0.00   0.00    -0.09   0.11   0.15    -0.01   0.00   0.00
    24   1    -0.02   0.06   0.05    -0.05  -0.04   0.05     0.00   0.00  -0.01
    25   8    -0.05  -0.03   0.06     0.13  -0.12  -0.17    -0.02   0.00  -0.01
    26   6    -0.01   0.01  -0.02    -0.07  -0.09   0.04    -0.02   0.00  -0.01
    27   1     0.01   0.04   0.01    -0.01   0.01   0.18    -0.01   0.00   0.02
    28   7    -0.01   0.00  -0.03    -0.06  -0.03  -0.02    -0.01   0.00  -0.02
    29   6     0.02   0.02  -0.07     0.03  -0.09  -0.03    -0.02   0.00  -0.01
    30   8     0.12   0.08  -0.22     0.08  -0.03  -0.04    -0.01   0.01  -0.02
    31   1    -0.01  -0.02   0.02     0.26  -0.10  -0.25    -0.02   0.00  -0.02
    32   1    -0.05  -0.04  -0.03     0.06   0.34   0.19     0.00   0.01   0.00
    33  17     0.05   0.02  -0.02    -0.02   0.01  -0.02     0.00  -0.01   0.00
    34   1    -0.13  -0.12  -0.01    -0.01  -0.02   0.00    -0.04  -0.03   0.03
    35   1    -0.01  -0.09  -0.14    -0.01  -0.02   0.00     0.08   0.04  -0.09
    36   8     0.16   0.02  -0.09     0.00   0.01   0.00    -0.11  -0.12  -0.13
    37   1     0.24   0.04  -0.12     0.00   0.02   0.00    -0.20  -0.20  -0.09
    38   1    -0.03   0.02   0.00    -0.11  -0.11   0.03    -0.02   0.00  -0.01
    39   1     0.01   0.18  -0.16    -0.05   0.00  -0.04     0.00   0.02  -0.04
    40   1     0.04  -0.18  -0.13    -0.10  -0.04  -0.06    -0.01  -0.03  -0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    222.7191               236.0648               243.2111
 Red. masses --      3.5380                 1.4058                 1.0905
 Frc consts  --      0.1034                 0.0462                 0.0380
 IR Inten    --      7.5244                 2.3584                 0.8262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.01     0.01   0.01  -0.03    -0.01   0.01   0.01
     2   6    -0.01   0.03  -0.01    -0.01   0.03  -0.01     0.00  -0.01  -0.01
     3   6     0.04   0.03  -0.02     0.05   0.02  -0.03     0.02  -0.01  -0.02
     4   1     0.15   0.16   0.16     0.15   0.15   0.13    -0.16  -0.18  -0.43
     5   1     0.20  -0.06  -0.19     0.21  -0.06  -0.19    -0.26   0.12   0.33
     6   1    -0.17  -0.01  -0.04    -0.13  -0.03  -0.04     0.50   0.03   0.03
     7   6    -0.01   0.00   0.02     0.02   0.04   0.08     0.00   0.00  -0.04
     8   1    -0.10  -0.08  -0.13    -0.15  -0.15  -0.29    -0.08  -0.13  -0.32
     9   1     0.08   0.17   0.02     0.25   0.45   0.08     0.09   0.31  -0.05
    10   1    -0.01  -0.11   0.20    -0.03  -0.19   0.52    -0.01  -0.15   0.21
    11   6     0.00   0.01  -0.01    -0.03   0.00  -0.02    -0.01   0.00   0.02
    12   8     0.00   0.01  -0.01    -0.03  -0.02   0.00    -0.01   0.00   0.01
    13   7    -0.01  -0.03  -0.01     0.02  -0.07   0.03    -0.01   0.02   0.01
    14   1    -0.06  -0.03  -0.02     0.03  -0.08   0.16    -0.01   0.02   0.00
    15   1     0.01  -0.01  -0.01     0.03  -0.19  -0.02    -0.01   0.04   0.02
    16  29     0.03  -0.03   0.01    -0.01   0.01   0.00     0.01   0.00   0.00
    17   1    -0.10   0.05  -0.01     0.02  -0.01   0.00    -0.01   0.00   0.00
    18   1    -0.26   0.24   0.26     0.05  -0.04  -0.04    -0.02   0.02   0.02
    19   1    -0.01   0.05  -0.19     0.00   0.00   0.04     0.00   0.00  -0.02
    20   6    -0.12   0.01   0.06     0.02   0.00  -0.01    -0.01   0.00   0.00
    21   6    -0.08   0.05  -0.02     0.01  -0.01   0.01     0.00   0.00   0.00
    22   1    -0.01   0.03  -0.08    -0.01   0.00   0.02     0.00   0.00  -0.01
    23   6     0.01   0.02  -0.06     0.00   0.00   0.01     0.00   0.00  -0.01
    24   1     0.05   0.00  -0.15    -0.01  -0.01   0.03     0.01   0.00  -0.01
    25   8     0.02  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.08   0.10  -0.05     0.01  -0.02   0.01     0.00   0.00   0.00
    27   1    -0.13  -0.30   0.21     0.02   0.06  -0.03    -0.01  -0.03   0.01
    28   7    -0.07   0.12  -0.08     0.01  -0.01   0.01     0.00   0.00   0.00
    29   6    -0.01   0.08  -0.01     0.00  -0.02   0.00     0.00   0.00   0.00
    30   8     0.04   0.13   0.02     0.00  -0.02  -0.01     0.00   0.00   0.00
    31   1     0.10  -0.05   0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    32   1     0.08  -0.01   0.00    -0.01   0.01   0.00     0.01   0.00   0.00
    33  17     0.05  -0.16   0.06     0.00   0.03  -0.01     0.00  -0.01   0.00
    34   1    -0.02   0.04  -0.01    -0.06   0.04  -0.01     0.01  -0.01  -0.01
    35   1     0.02   0.02  -0.02     0.06   0.01  -0.06    -0.03   0.00   0.02
    36   8     0.01  -0.01   0.00    -0.03  -0.03  -0.03     0.00   0.00   0.04
    37   1     0.01  -0.02   0.00    -0.04  -0.05  -0.02     0.02   0.00   0.03
    38   1    -0.13   0.07  -0.06     0.02  -0.02   0.01     0.00   0.00   0.00
    39   1    -0.05   0.19  -0.13     0.01  -0.03   0.02     0.00   0.00   0.00
    40   1    -0.07   0.05  -0.13     0.01   0.00   0.02     0.00   0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    251.2622               260.7673               271.7829
 Red. masses --      1.6144                 2.1920                 2.4328
 Frc consts  --      0.0600                 0.0878                 0.1059
 IR Inten    --     18.6035                21.6006                 1.8994
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.00     0.02  -0.04   0.00     0.02  -0.02   0.00
     2   6    -0.01  -0.02   0.01     0.01  -0.05   0.02     0.02  -0.02   0.01
     3   6    -0.05  -0.03   0.00    -0.09  -0.08   0.00    -0.02  -0.04   0.00
     4   1    -0.05  -0.05   0.02    -0.09  -0.11   0.06    -0.02  -0.05   0.02
     5   1    -0.06  -0.01  -0.04    -0.09  -0.03  -0.10    -0.03  -0.01  -0.04
     6   1    -0.09  -0.05  -0.01    -0.19  -0.11  -0.01    -0.06  -0.05   0.00
     7   6     0.00   0.00   0.03     0.05   0.03   0.07     0.04   0.03   0.02
     8   1    -0.01  -0.03  -0.02     0.06  -0.01  -0.02     0.07   0.02   0.00
     9   1     0.05   0.06   0.03     0.15   0.15   0.07     0.07   0.06   0.02
    10   1    -0.02  -0.02   0.10    -0.01   0.02   0.20     0.01   0.05   0.06
    11   6    -0.01   0.00  -0.01    -0.01  -0.01   0.00     0.00  -0.01   0.00
    12   8    -0.01   0.01   0.00    -0.02   0.02   0.04     0.00   0.01   0.03
    13   7     0.01   0.04  -0.02     0.03   0.08  -0.04     0.01   0.03  -0.03
    14   1     0.01   0.05  -0.10     0.03   0.10  -0.23     0.00   0.04  -0.11
    15   1     0.01   0.12   0.01     0.04   0.26   0.02     0.01   0.11   0.01
    16  29     0.06   0.01   0.01     0.07   0.00   0.02     0.00   0.00   0.00
    17   1     0.01  -0.02   0.02    -0.03   0.01  -0.03     0.02   0.03  -0.09
    18   1     0.05  -0.37  -0.28    -0.06   0.26   0.21    -0.15   0.02   0.05
    19   1    -0.21  -0.07   0.52     0.16   0.02  -0.42    -0.20   0.09   0.25
    20   6    -0.02   0.02   0.04     0.00  -0.04  -0.04    -0.08   0.10   0.10
    21   6    -0.01  -0.01   0.01    -0.01   0.00  -0.01    -0.02   0.04  -0.08
    22   1    -0.04  -0.02  -0.03    -0.09   0.04   0.07     0.31  -0.03  -0.20
    23   6    -0.06  -0.03   0.01     0.01   0.02   0.01     0.14   0.00  -0.13
    24   1    -0.09  -0.02   0.06     0.04  -0.04  -0.07     0.15   0.13  -0.15
    25   8    -0.01   0.03  -0.03    -0.07   0.05   0.00     0.01  -0.07  -0.03
    26   6    -0.02  -0.01   0.00     0.00  -0.01   0.00    -0.01  -0.01  -0.05
    27   1     0.09   0.51  -0.10    -0.09  -0.43   0.07     0.08   0.23   0.17
    28   7     0.00   0.00  -0.06     0.01  -0.05   0.00    -0.07  -0.03   0.14
    29   6    -0.02   0.00  -0.01    -0.04   0.00  -0.01     0.00  -0.03  -0.02
    30   8    -0.02   0.01   0.00    -0.06  -0.02  -0.02     0.00  -0.02   0.01
    31   1    -0.03   0.04  -0.05    -0.12   0.05  -0.01     0.04  -0.08   0.00
    32   1    -0.12  -0.05  -0.03     0.10   0.11   0.05     0.11  -0.17  -0.10
    33  17     0.00  -0.03   0.01    -0.02   0.03  -0.01    -0.01   0.02  -0.01
    34   1    -0.02  -0.02   0.01    -0.02  -0.05   0.02     0.01  -0.02   0.01
    35   1    -0.04  -0.02   0.01    -0.06  -0.05   0.03    -0.02  -0.03   0.02
    36   8    -0.02   0.00  -0.02    -0.05   0.01  -0.05    -0.01   0.01  -0.02
    37   1    -0.03   0.02  -0.02    -0.09   0.05  -0.04    -0.04   0.03  -0.02
    38   1    -0.06   0.00   0.01     0.02   0.00   0.00     0.11  -0.02  -0.09
    39   1     0.03   0.08  -0.12     0.02  -0.03  -0.01    -0.19  -0.23   0.29
    40   1    -0.03  -0.07  -0.13     0.01  -0.06  -0.01    -0.02   0.17   0.32
                     22                     23                     24
                      A                      A                      A
 Frequencies --    279.9659               283.1851               318.3092
 Red. masses --      1.4138                 2.2185                11.3027
 Frc consts  --      0.0653                 0.1048                 0.6747
 IR Inten    --      9.0504                26.0768                70.3008
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.01    -0.03   0.04  -0.02     0.00   0.00  -0.01
     2   6     0.03  -0.02   0.01    -0.05   0.04  -0.02     0.01  -0.02   0.00
     3   6     0.00  -0.03  -0.01     0.00   0.06   0.01     0.00  -0.02   0.00
     4   1    -0.01  -0.04   0.00     0.00   0.07   0.00     0.01  -0.02   0.02
     5   1    -0.01  -0.01  -0.03     0.01   0.03   0.05     0.01  -0.02  -0.03
     6   1    -0.02  -0.05  -0.01     0.02   0.09   0.01    -0.03  -0.03   0.00
     7   6     0.06   0.04   0.01    -0.10  -0.07  -0.02     0.03   0.02   0.01
     8   1     0.10   0.03  -0.01    -0.19  -0.06   0.02     0.08   0.03   0.02
     9   1     0.07   0.08   0.01    -0.13  -0.13  -0.02     0.04   0.01   0.01
    10   1     0.02   0.07   0.04    -0.03  -0.13  -0.06     0.00   0.07   0.00
    11   6     0.00  -0.01   0.02    -0.01   0.01  -0.03     0.01   0.01  -0.01
    12   8    -0.01   0.01   0.05     0.01  -0.02  -0.08     0.01   0.01  -0.02
    13   7     0.00   0.03  -0.03     0.00  -0.05   0.06     0.00   0.04  -0.01
    14   1     0.00   0.04  -0.12     0.01  -0.06   0.22     0.09   0.04   0.09
    15   1    -0.01   0.12   0.00     0.02  -0.21   0.00    -0.05  -0.05  -0.04
    16  29    -0.03  -0.01  -0.02     0.08   0.02   0.03    -0.06   0.26  -0.03
    17   1     0.00   0.00   0.06    -0.01   0.00  -0.01     0.11  -0.07  -0.04
    18   1     0.09   0.09   0.02    -0.02   0.18   0.11     0.27   0.09  -0.06
    19   1     0.04   0.05  -0.12     0.00   0.08  -0.16     0.09   0.08  -0.21
    20   6     0.03   0.03  -0.03    -0.02   0.04   0.00     0.12   0.02  -0.09
    21   6     0.00   0.00   0.04    -0.02   0.00   0.00     0.07  -0.07  -0.01
    22   1     0.49  -0.11  -0.06     0.47  -0.09  -0.08     0.03  -0.02   0.16
    23   6    -0.02   0.00   0.05     0.02   0.01   0.00     0.11  -0.01   0.05
    24   1    -0.14   0.39   0.35    -0.07   0.37   0.23     0.14  -0.03  -0.03
    25   8     0.03  -0.03   0.00    -0.05   0.01  -0.03    -0.11   0.05  -0.04
    26   6    -0.01   0.00   0.03    -0.02  -0.03   0.00     0.02  -0.11   0.00
    27   1    -0.02  -0.02  -0.04    -0.03  -0.10   0.06     0.07   0.02  -0.14
    28   7     0.00   0.01  -0.03    -0.02  -0.05   0.01    -0.03  -0.05   0.11
    29   6     0.00   0.00   0.01    -0.04  -0.03  -0.01    -0.06  -0.10  -0.04
    30   8     0.02   0.01   0.00    -0.05  -0.03  -0.02    -0.09  -0.15  -0.07
    31   1     0.07  -0.02  -0.01    -0.07   0.02  -0.06    -0.24   0.07  -0.11
    32   1    -0.40  -0.30  -0.17    -0.28  -0.26  -0.16     0.21   0.10   0.09
    33  17     0.01  -0.01   0.01    -0.01   0.02   0.00     0.07  -0.32   0.11
    34   1     0.02  -0.02   0.01    -0.04   0.03  -0.02     0.01  -0.03   0.00
    35   1    -0.01  -0.02   0.03     0.02   0.04  -0.06    -0.04  -0.01  -0.01
    36   8    -0.02   0.01  -0.02     0.04  -0.02   0.03     0.01   0.00   0.00
    37   1    -0.06   0.03  -0.01     0.09  -0.06   0.02     0.02   0.00  -0.01
    38   1    -0.05   0.00   0.04     0.00  -0.02   0.00     0.07  -0.09   0.01
    39   1     0.04   0.06  -0.07    -0.02  -0.06   0.01    -0.15  -0.23   0.24
    40   1    -0.01  -0.04  -0.08    -0.02  -0.04   0.02    -0.05   0.18   0.26
                     25                     26                     27
                      A                      A                      A
 Frequencies --    354.2242               370.4844               406.4932
 Red. masses --      3.2113                 2.7016                 2.9814
 Frc consts  --      0.2374                 0.2185                 0.2903
 IR Inten    --      5.9933                 9.3079                 1.9131
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.04   0.02     0.01   0.01   0.00     0.01   0.10  -0.05
     2   6     0.01   0.10   0.03     0.00   0.00   0.00     0.12   0.00  -0.09
     3   6    -0.13   0.08  -0.01    -0.01   0.00   0.00    -0.13   0.02   0.02
     4   1    -0.21  -0.08  -0.02    -0.02  -0.01   0.00    -0.22  -0.24   0.16
     5   1    -0.25   0.21   0.00    -0.02   0.01   0.00    -0.27   0.19   0.01
     6   1    -0.12   0.08  -0.01    -0.02   0.00   0.00    -0.24   0.16   0.00
     7   6    -0.12  -0.16   0.02     0.00  -0.01   0.00     0.14  -0.10   0.05
     8   1    -0.45  -0.25  -0.09    -0.02  -0.01   0.00    -0.03  -0.08   0.14
     9   1    -0.11  -0.13   0.01     0.00  -0.01   0.00     0.30  -0.20   0.09
    10   1     0.08  -0.46   0.11     0.01  -0.02   0.01     0.14  -0.16   0.15
    11   6     0.13   0.00   0.02     0.01   0.00   0.00    -0.07   0.07  -0.02
    12   8     0.09   0.02   0.16     0.00   0.00   0.01    -0.05  -0.03  -0.08
    13   7     0.05  -0.01  -0.04     0.01   0.01   0.00     0.09   0.09   0.08
    14   1     0.02  -0.01  -0.07     0.02   0.01   0.02     0.10   0.07   0.23
    15   1     0.06   0.04  -0.03     0.00  -0.01  -0.01     0.13  -0.06   0.03
    16  29    -0.03   0.00   0.00    -0.02   0.02  -0.01    -0.02  -0.01  -0.02
    17   1     0.00   0.00   0.01     0.04   0.02  -0.12     0.02   0.04   0.03
    18   1     0.04  -0.01  -0.02    -0.39   0.05   0.27    -0.03  -0.05   0.01
    19   1     0.01   0.00  -0.01    -0.05  -0.06   0.16     0.09  -0.06   0.05
    20   6     0.01   0.00  -0.01    -0.08  -0.05   0.16     0.03  -0.03   0.02
    21   6     0.00   0.00   0.01     0.02   0.02  -0.09     0.03   0.04   0.01
    22   1     0.00   0.00   0.01    -0.10   0.05  -0.12    -0.06   0.03  -0.07
    23   6     0.01   0.00   0.01    -0.15   0.05  -0.06    -0.03   0.00  -0.01
    24   1     0.02  -0.01  -0.01    -0.25   0.05   0.16    -0.06  -0.05   0.04
    25   8     0.00  -0.02   0.00     0.04   0.10   0.05    -0.01  -0.08  -0.02
    26   6     0.00   0.00   0.00     0.10  -0.03  -0.05     0.01   0.04  -0.01
    27   1     0.00   0.02  -0.03     0.09  -0.23   0.40     0.01  -0.06   0.02
    28   7    -0.01   0.01   0.01     0.09   0.00  -0.03     0.03  -0.05   0.01
    29   6     0.00   0.00   0.00     0.09  -0.04   0.01    -0.03   0.04  -0.02
    30   8     0.00   0.01   0.00     0.03  -0.11  -0.01    -0.02   0.06   0.01
    31   1     0.02  -0.02   0.00    -0.14   0.10   0.04     0.09  -0.09   0.04
    32   1     0.03   0.00   0.02    -0.34   0.05  -0.23    -0.07   0.00  -0.04
    33  17     0.00   0.00   0.00     0.00  -0.02   0.00     0.00  -0.02   0.01
    34   1     0.03   0.13   0.03     0.01   0.01   0.00     0.12  -0.02  -0.09
    35   1     0.15   0.07   0.07     0.00   0.01   0.00    -0.03   0.06  -0.13
    36   8     0.01  -0.02  -0.16     0.00   0.00  -0.01     0.00  -0.01   0.08
    37   1    -0.19  -0.01  -0.10    -0.02  -0.01  -0.01     0.11  -0.21   0.07
    38   1    -0.01   0.01   0.01     0.12  -0.08  -0.10     0.04   0.09   0.02
    39   1    -0.01   0.00   0.01     0.08  -0.02  -0.02     0.05  -0.08   0.03
    40   1     0.00   0.01   0.01     0.10   0.00  -0.02     0.06  -0.05   0.04
                     28                     29                     30
                      A                      A                      A
 Frequencies --    416.7255               453.4004               459.0739
 Red. masses --      3.2805                 2.4933                 2.6951
 Frc consts  --      0.3357                 0.3020                 0.3346
 IR Inten    --      7.8089                 5.7276                37.5103
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.04  -0.02     0.02  -0.06  -0.02    -0.02   0.13   0.02
     2   6     0.06   0.00  -0.05     0.00   0.01  -0.10     0.03  -0.01   0.16
     3   6    -0.05   0.02   0.01    -0.01   0.08   0.00    -0.01  -0.12  -0.01
     4   1    -0.09  -0.10   0.07     0.00   0.05   0.08    -0.04  -0.13  -0.11
     5   1    -0.12   0.09   0.01    -0.01   0.02   0.11    -0.03   0.01  -0.18
     6   1    -0.10   0.09   0.00    -0.01   0.24   0.00    -0.03  -0.36   0.00
     7   6     0.07  -0.05   0.02     0.02  -0.03   0.01     0.01   0.02  -0.02
     8   1    -0.02  -0.04   0.06    -0.07  -0.01   0.08     0.12  -0.01  -0.11
     9   1     0.14  -0.10   0.04     0.14  -0.09   0.04    -0.16   0.11  -0.05
    10   1     0.07  -0.08   0.07     0.00  -0.04   0.07     0.05   0.03  -0.10
    11   6    -0.03   0.03  -0.01    -0.03  -0.06   0.03     0.03   0.11  -0.04
    12   8    -0.02  -0.01  -0.02    -0.03   0.02   0.03     0.04  -0.04  -0.05
    13   7     0.03   0.02   0.02     0.01  -0.05  -0.06    -0.03   0.05   0.09
    14   1     0.01   0.01   0.05    -0.05  -0.04  -0.24    -0.04   0.03   0.29
    15   1     0.05  -0.01   0.01     0.04   0.13   0.01    -0.02  -0.15   0.01
    16  29    -0.01  -0.02   0.00     0.01  -0.02   0.01     0.00  -0.03   0.01
    17   1    -0.11  -0.07  -0.04     0.08  -0.12  -0.04     0.04  -0.10  -0.03
    18   1     0.06   0.13  -0.06     0.10   0.05   0.05     0.07   0.05   0.03
    19   1    -0.27   0.16  -0.14    -0.04   0.05  -0.01    -0.08   0.06  -0.02
    20   6    -0.12   0.08  -0.08     0.06   0.00   0.02     0.02   0.01   0.00
    21   6    -0.11  -0.08  -0.02     0.05  -0.11  -0.04     0.02  -0.10  -0.03
    22   1     0.17  -0.07   0.15    -0.03  -0.05   0.23     0.00  -0.05   0.20
    23   6     0.10  -0.02   0.02    -0.03   0.00   0.08    -0.01  -0.01   0.07
    24   1     0.20   0.13  -0.19    -0.08   0.06   0.21    -0.04   0.06   0.13
    25   8     0.06   0.17   0.06    -0.04  -0.01  -0.01    -0.02   0.00   0.00
    26   6    -0.03  -0.07   0.04     0.03   0.01  -0.11     0.02   0.01  -0.08
    27   1    -0.09   0.19  -0.11     0.12   0.04   0.06     0.08   0.05   0.03
    28   7    -0.05   0.10  -0.04    -0.05   0.16   0.00    -0.03   0.10  -0.01
    29   6     0.09  -0.06   0.08     0.02   0.01  -0.09     0.02   0.02  -0.07
    30   8     0.07  -0.12  -0.01    -0.03  -0.02   0.01    -0.02   0.00   0.01
    31   1    -0.12   0.22  -0.11    -0.16  -0.07   0.19    -0.12  -0.05   0.15
    32   1     0.25  -0.04   0.16    -0.12   0.16  -0.05    -0.05   0.12  -0.02
    33  17     0.00   0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.06   0.00  -0.05    -0.01   0.01  -0.10     0.06  -0.01   0.16
    35   1     0.00   0.03  -0.06     0.07  -0.03   0.03    -0.11   0.07  -0.08
    36   8     0.00   0.00   0.04     0.00   0.02   0.07     0.00  -0.03  -0.10
    37   1     0.05  -0.08   0.04     0.08   0.16   0.03    -0.11  -0.33  -0.03
    38   1    -0.12  -0.19  -0.03    -0.06   0.05  -0.06    -0.04   0.04  -0.04
    39   1    -0.02   0.22  -0.13    -0.23  -0.09   0.18    -0.14  -0.07   0.11
    40   1    -0.11   0.00  -0.15    -0.06   0.45   0.20    -0.03   0.29   0.13
                     31                     32                     33
                      A                      A                      A
 Frequencies --    491.8366               536.9992               565.2201
 Red. masses --      2.9241                 3.4352                 3.2162
 Frc consts  --      0.4168                 0.5836                 0.6054
 IR Inten    --      7.8058                30.8246                 9.6054
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03   0.00    -0.01  -0.09   0.10     0.06  -0.01  -0.10
     2   6     0.02   0.00   0.02    -0.05  -0.01  -0.05    -0.08  -0.03   0.04
     3   6    -0.01  -0.01   0.00     0.01   0.04   0.00     0.01  -0.06   0.01
     4   1    -0.02  -0.04  -0.01     0.05   0.11   0.03     0.06   0.07  -0.05
     5   1    -0.02   0.02  -0.03     0.06  -0.07   0.10     0.08  -0.13  -0.01
     6   1    -0.01  -0.04   0.00     0.04   0.14   0.00     0.05  -0.15   0.02
     7   6     0.02  -0.01   0.00    -0.05   0.02   0.02    -0.15   0.04   0.00
     8   1     0.02  -0.01  -0.01    -0.07   0.02   0.03    -0.10   0.03  -0.03
     9   1     0.00   0.00  -0.01     0.02   0.01   0.03    -0.24   0.06  -0.01
    10   1     0.03  -0.01  -0.01    -0.08   0.02   0.06    -0.12   0.05  -0.06
    11   6     0.00   0.03  -0.01     0.02  -0.15  -0.01    -0.03   0.07  -0.03
    12   8     0.00  -0.01   0.00     0.06   0.03  -0.14    -0.06  -0.01   0.05
    13   7    -0.02  -0.02   0.00     0.10   0.14   0.24     0.23   0.03   0.00
    14   1    -0.07  -0.02  -0.02     0.23   0.16   0.14     0.26   0.05  -0.16
    15   1     0.00   0.00   0.00     0.16   0.21   0.26     0.37   0.20   0.04
    16  29     0.01  -0.02   0.01    -0.02  -0.02  -0.01    -0.02   0.00  -0.01
    17   1     0.08   0.18   0.05    -0.02   0.01   0.02    -0.09   0.02   0.06
    18   1     0.03  -0.14  -0.05     0.00  -0.01  -0.01    -0.05   0.01  -0.02
    19   1     0.37  -0.16   0.07     0.00   0.00  -0.01    -0.08   0.02  -0.01
    20   6     0.12  -0.05   0.02    -0.01   0.00  -0.01    -0.07   0.02  -0.01
    21   6     0.07   0.17   0.07    -0.01   0.01   0.02    -0.05   0.02   0.03
    22   1    -0.06   0.11  -0.37     0.01   0.00  -0.01     0.03  -0.01   0.01
    23   6    -0.02   0.02  -0.09     0.00   0.00   0.00     0.01  -0.01   0.02
    24   1    -0.05  -0.16  -0.03     0.01  -0.01  -0.01     0.04   0.01  -0.05
    25   8    -0.01   0.00  -0.02     0.00  -0.01   0.00     0.00  -0.07  -0.02
    26   6    -0.05  -0.01   0.06     0.00   0.01   0.01     0.05   0.04   0.04
    27   1    -0.03  -0.15  -0.06    -0.03   0.01  -0.02    -0.08   0.04  -0.03
    28   7    -0.08   0.19  -0.01     0.02   0.05  -0.03     0.11   0.08  -0.01
    29   6    -0.05  -0.09   0.09     0.00   0.00   0.01    -0.01   0.00  -0.02
    30   8    -0.02  -0.12  -0.08    -0.01  -0.02  -0.01    -0.06  -0.07  -0.05
    31   1     0.09   0.09  -0.31     0.03  -0.01  -0.01     0.07  -0.10   0.09
    32   1    -0.06  -0.15  -0.06     0.02  -0.03   0.02     0.06  -0.06   0.08
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    34   1     0.02   0.00   0.02    -0.03   0.03  -0.05    -0.16  -0.08   0.04
    35   1    -0.01   0.02  -0.03    -0.01  -0.04   0.26     0.07  -0.05  -0.24
    36   8     0.00   0.00   0.00    -0.02  -0.01  -0.11     0.04   0.01   0.08
    37   1     0.00  -0.08   0.01    -0.16   0.57  -0.14     0.21  -0.34   0.07
    38   1    -0.12  -0.18  -0.05    -0.02   0.00   0.00     0.05   0.06   0.06
    39   1    -0.15   0.06   0.08     0.02  -0.09   0.07     0.14   0.01   0.05
    40   1    -0.18   0.35   0.04    -0.03   0.18   0.04     0.05   0.15   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    577.6459               597.1608               603.2160
 Red. masses --      4.1623                 2.6949                 1.5702
 Frc consts  --      0.8183                 0.5662                 0.3366
 IR Inten    --     63.4740                32.1170                27.2659
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.06     0.09  -0.02   0.06     0.01   0.00   0.00
     2   6     0.06   0.03   0.00     0.09   0.11   0.18     0.00   0.01   0.02
     3   6     0.00   0.04  -0.01     0.00   0.02   0.00     0.00   0.00   0.00
     4   1    -0.04  -0.06   0.02    -0.05  -0.03  -0.10     0.00   0.01  -0.01
     5   1    -0.06   0.11  -0.02    -0.07   0.21  -0.19     0.00   0.00  -0.01
     6   1    -0.03   0.06  -0.01    -0.02  -0.23   0.01     0.00  -0.03   0.00
     7   6     0.10  -0.03  -0.01     0.01  -0.01   0.00    -0.01   0.00   0.00
     8   1     0.07  -0.03   0.01    -0.08  -0.08  -0.11    -0.02   0.00  -0.01
     9   1     0.13  -0.04   0.00    -0.26   0.02  -0.05    -0.04   0.01   0.00
    10   1     0.10  -0.04   0.02     0.23  -0.19  -0.14     0.00  -0.01  -0.01
    11   6     0.01  -0.03   0.02    -0.09  -0.03   0.01     0.00  -0.01   0.00
    12   8     0.03   0.00  -0.03    -0.04  -0.02  -0.17     0.00   0.00  -0.02
    13   7    -0.16  -0.05  -0.04     0.06  -0.09  -0.05     0.03   0.02   0.00
    14   1    -0.20  -0.06   0.05    -0.09  -0.07  -0.42     0.07   0.02   0.04
    15   1    -0.27  -0.14  -0.06     0.08   0.29   0.09     0.01  -0.02  -0.01
    16  29     0.02   0.01   0.02     0.00   0.01   0.00     0.00   0.00  -0.01
    17   1    -0.17   0.04   0.11     0.00   0.00  -0.01     0.03  -0.02  -0.03
    18   1    -0.10   0.02  -0.03     0.00   0.00   0.00     0.02   0.00   0.02
    19   1    -0.15   0.03  -0.02    -0.01   0.00   0.00     0.03   0.00   0.02
    20   6    -0.13   0.03  -0.02     0.00   0.00   0.00     0.04  -0.01   0.01
    21   6    -0.09   0.03   0.06     0.00   0.00  -0.01     0.03  -0.02  -0.02
    22   1     0.05  -0.02   0.01     0.00   0.00   0.00    -0.02   0.01   0.00
    23   6     0.01  -0.02   0.03     0.00   0.00   0.00    -0.01   0.01  -0.01
    24   1     0.07   0.02  -0.10     0.00   0.00   0.00    -0.02   0.01   0.01
    25   8    -0.01  -0.13  -0.05    -0.01   0.01   0.00     0.00  -0.01  -0.01
    26   6     0.11   0.09   0.08     0.00  -0.01   0.00     0.00   0.01   0.00
    27   1    -0.15   0.06  -0.04     0.01   0.00   0.01     0.07  -0.01   0.04
    28   7     0.21   0.13   0.03     0.01  -0.02  -0.01    -0.08   0.06   0.15
    29   6    -0.01   0.01  -0.06    -0.01   0.00   0.01     0.01   0.00  -0.03
    30   8    -0.12  -0.13  -0.09     0.01   0.02   0.01    -0.02  -0.04  -0.01
    31   1     0.09  -0.21   0.24     0.01   0.02  -0.06    -0.10  -0.07   0.19
    32   1     0.10  -0.10   0.14     0.00   0.01   0.00    -0.04   0.05  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.11   0.06   0.00     0.07   0.11   0.18    -0.01   0.00   0.02
    35   1    -0.04   0.04   0.13     0.18   0.00   0.03     0.02   0.00   0.01
    36   8    -0.03  -0.01  -0.03    -0.08  -0.01   0.07     0.00   0.00   0.01
    37   1    -0.13   0.18  -0.03    -0.04   0.35   0.01     0.02   0.11  -0.01
    38   1     0.14   0.16   0.13     0.01  -0.02   0.00     0.02   0.04   0.01
    39   1     0.26   0.18   0.00     0.00  -0.06   0.02    -0.07   0.66  -0.29
    40   1     0.17   0.07  -0.04    -0.03   0.05   0.00     0.12  -0.56  -0.15
                     37                     38                     39
                      A                      A                      A
 Frequencies --    637.2524               642.2365               701.3126
 Red. masses --      1.3458                 1.3386                 1.8484
 Frc consts  --      0.3220                 0.3253                 0.5356
 IR Inten    --    137.3078                78.8915               126.5268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00  -0.06   0.06     0.05  -0.07   0.04
     2   6     0.00   0.00   0.01     0.00   0.00  -0.02     0.01   0.02   0.03
     3   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.02   0.00
     4   1     0.00   0.00   0.00     0.01   0.04   0.01     0.00   0.04  -0.02
     5   1     0.00   0.01  -0.01     0.01  -0.01   0.05     0.01   0.03  -0.02
     6   1     0.00  -0.02   0.00     0.02   0.09  -0.01     0.00  -0.01   0.00
     7   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.01
     8   1     0.00   0.00  -0.01     0.00   0.00   0.01    -0.05  -0.01  -0.02
     9   1    -0.02   0.00   0.00     0.05  -0.01   0.01    -0.08   0.00  -0.01
    10   1     0.01  -0.01  -0.01    -0.01   0.00   0.03     0.05  -0.05  -0.03
    11   6     0.00   0.00   0.00     0.01   0.01   0.02    -0.02  -0.11   0.04
    12   8    -0.01   0.00   0.00     0.03   0.01  -0.05     0.00   0.04  -0.05
    13   7     0.01   0.00  -0.01    -0.01  -0.06   0.06     0.04   0.09  -0.11
    14   1     0.02   0.00   0.03    -0.13  -0.04  -0.28     0.35   0.08   0.38
    15   1    -0.01  -0.03  -0.02     0.07   0.29   0.18    -0.30  -0.43  -0.28
    16  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.01
    17   1     0.01   0.07   0.04     0.00   0.01   0.00     0.00   0.00   0.02
    18   1     0.03  -0.04  -0.04     0.00   0.00   0.00     0.02  -0.01  -0.01
    19   1     0.12  -0.04  -0.01     0.01   0.00   0.00     0.02  -0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02   0.07   0.06     0.00   0.01   0.00     0.00   0.01   0.01
    22   1     0.01   0.03  -0.11     0.00   0.01  -0.02     0.00   0.00   0.01
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    24   1     0.01  -0.05  -0.02     0.00   0.00  -0.01     0.00  -0.01   0.02
    25   8     0.05   0.03  -0.03     0.00   0.00  -0.01     0.01   0.00   0.03
    26   6    -0.04   0.01   0.00     0.00  -0.01   0.01    -0.01   0.04  -0.03
    27   1    -0.11  -0.03  -0.08     0.00  -0.01   0.00    -0.03   0.00  -0.02
    28   7    -0.05  -0.05  -0.03     0.00  -0.01   0.01    -0.03  -0.01  -0.02
    29   6     0.05   0.00  -0.03     0.00   0.00  -0.01     0.03   0.02  -0.01
    30   8     0.02  -0.03  -0.01     0.00   0.00   0.00    -0.01  -0.03  -0.01
    31   1    -0.46  -0.21   0.77    -0.08  -0.04   0.13     0.11   0.04  -0.09
    32   1     0.02  -0.10   0.06     0.00  -0.01   0.00     0.00  -0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.03   0.04  -0.03    -0.02   0.02   0.03
    35   1     0.00   0.00  -0.01     0.02  -0.05   0.04     0.03  -0.03   0.18
    36   8     0.00  -0.01   0.01    -0.03   0.06  -0.03    -0.04   0.07   0.02
    37   1     0.02   0.11  -0.01    -0.14  -0.82   0.12    -0.08  -0.44   0.10
    38   1    -0.06   0.03   0.01     0.00   0.00   0.01    -0.02   0.04  -0.02
    39   1    -0.02  -0.15   0.04    -0.01   0.05  -0.03    -0.01  -0.08   0.04
    40   1    -0.05   0.04   0.02    -0.01  -0.05  -0.02     0.03   0.02   0.04
                     40                     41                     42
                      A                      A                      A
 Frequencies --    723.0643               762.9260               775.3125
 Red. masses --      3.5522                 3.5537                 3.2972
 Frc consts  --      1.0942                 1.2187                 1.1678
 IR Inten    --    126.5810                85.4255               115.0954
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.04   0.05   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.05  -0.05  -0.10     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.06   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.04  -0.02   0.08     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.03  -0.19   0.15     0.00  -0.01   0.01
     6   1     0.00   0.00   0.00     0.03   0.13   0.00     0.00   0.01   0.00
     7   6     0.01   0.00   0.00    -0.06   0.01   0.00     0.00   0.00   0.00
     8   1     0.01   0.00   0.00    -0.03   0.05   0.07     0.00   0.00   0.00
     9   1     0.02   0.00   0.00     0.14   0.00   0.03     0.01   0.00   0.00
    10   1     0.00   0.01   0.00    -0.21   0.12   0.11    -0.01   0.01   0.01
    11   6     0.01   0.04  -0.02     0.05   0.20   0.18     0.00   0.01   0.01
    12   8     0.00  -0.02   0.01     0.18  -0.06  -0.09     0.01   0.00  -0.01
    13   7    -0.02  -0.05   0.05     0.07  -0.02  -0.09     0.00   0.00   0.00
    14   1    -0.13  -0.04  -0.18     0.05  -0.03  -0.03     0.00   0.00  -0.01
    15   1     0.12   0.20   0.13    -0.02  -0.08  -0.11     0.00   0.00   0.00
    16  29     0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    17   1     0.00   0.03   0.10     0.00   0.01   0.00    -0.05  -0.12  -0.04
    18   1     0.05  -0.05  -0.05     0.00  -0.01  -0.01     0.04   0.07   0.09
    19   1     0.12  -0.03  -0.01     0.02  -0.01   0.00    -0.18   0.06   0.02
    20   6     0.00   0.01   0.00     0.00   0.00   0.00     0.07  -0.03   0.01
    21   6    -0.02   0.05   0.06     0.00   0.01   0.01     0.03  -0.12  -0.10
    22   1    -0.02  -0.01   0.02     0.00   0.00  -0.01    -0.02  -0.04   0.16
    23   6     0.00  -0.03   0.06     0.00   0.00   0.01     0.00   0.03  -0.09
    24   1    -0.01  -0.06   0.08     0.00  -0.01   0.00    -0.03   0.13  -0.02
    25   8     0.08  -0.01   0.15    -0.01   0.00   0.00     0.16   0.00   0.02
    26   6    -0.04   0.17  -0.14     0.00   0.00  -0.01    -0.04   0.03   0.09
    27   1    -0.14  -0.01  -0.10    -0.02   0.00  -0.01     0.30   0.05   0.16
    28   7    -0.12  -0.10  -0.02     0.00   0.00   0.00    -0.05  -0.03  -0.04
    29   6     0.15   0.10  -0.11     0.01   0.00  -0.02    -0.09   0.11   0.21
    30   8    -0.10  -0.16  -0.03     0.01   0.00   0.01    -0.14  -0.02  -0.14
    31   1     0.54   0.15  -0.35    -0.02   0.01  -0.04     0.41  -0.14   0.50
    32   1    -0.01  -0.04   0.06     0.00  -0.02   0.01    -0.02   0.25  -0.19
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.00     0.01  -0.02  -0.10     0.00   0.00   0.00
    35   1     0.00   0.00  -0.07     0.04   0.00  -0.14     0.00   0.00  -0.01
    36   8     0.02  -0.02  -0.01    -0.18  -0.05   0.07    -0.01   0.00   0.00
    37   1     0.04   0.10  -0.03    -0.67   0.28   0.19    -0.04   0.02   0.01
    38   1    -0.03   0.28  -0.05     0.00   0.01  -0.01    -0.08  -0.04   0.04
    39   1    -0.08  -0.12  -0.01    -0.01   0.00   0.00     0.06  -0.12   0.03
    40   1     0.06  -0.18   0.05     0.00   0.00   0.01    -0.14   0.05  -0.05
                     43                     44                     45
                      A                      A                      A
 Frequencies --    856.1783               857.0443               925.1413
 Red. masses --      3.2402                 3.0918                 2.5056
 Frc consts  --      1.3994                 1.3380                 1.2635
 IR Inten    --      3.2381                 9.8497                 2.6896
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.11   0.02    -0.04  -0.19   0.03     0.11  -0.08   0.16
     2   6    -0.02  -0.03   0.05    -0.04  -0.05   0.09     0.08   0.05  -0.07
     3   6    -0.03   0.10  -0.04    -0.05   0.17  -0.06     0.04  -0.11  -0.01
     4   1     0.01   0.21  -0.09     0.02   0.37  -0.16     0.03  -0.26   0.27
     5   1     0.03   0.03  -0.02     0.05   0.06  -0.05    -0.03  -0.17   0.23
     6   1     0.03   0.08  -0.03     0.05   0.14  -0.06    -0.03   0.27  -0.02
     7   6     0.05  -0.02   0.00     0.09  -0.04   0.01    -0.10   0.07   0.00
     8   1     0.09  -0.05  -0.05     0.16  -0.09  -0.10    -0.31   0.09   0.09
     9   1    -0.04   0.01  -0.01    -0.07   0.01  -0.03     0.00  -0.04   0.03
    10   1     0.09  -0.04  -0.05     0.16  -0.07  -0.09    -0.05  -0.03   0.08
    11   6     0.00   0.11  -0.02     0.00   0.20  -0.03    -0.04   0.15  -0.08
    12   8     0.00  -0.03   0.01     0.00  -0.05   0.02    -0.08  -0.04  -0.01
    13   7     0.00   0.02   0.00    -0.01   0.04   0.00    -0.03   0.01  -0.01
    14   1     0.17   0.03   0.00     0.31   0.06   0.03     0.05   0.02  -0.03
    15   1    -0.08   0.02   0.01    -0.16  -0.02  -0.01    -0.41  -0.02   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04   0.05   0.05    -0.02  -0.03  -0.02    -0.01   0.00   0.01
    18   1    -0.19  -0.04  -0.08     0.11   0.02   0.05     0.01   0.00   0.00
    19   1     0.03  -0.03   0.00    -0.02   0.02   0.00     0.00   0.00   0.00
    20   6    -0.09   0.03  -0.04     0.05  -0.02   0.02     0.00   0.00   0.00
    21   6     0.05   0.08  -0.03    -0.03  -0.04   0.02     0.00   0.00   0.00
    22   1    -0.05  -0.10   0.16     0.03   0.05  -0.08     0.00   0.00   0.01
    23   6     0.04  -0.11   0.15    -0.02   0.06  -0.08     0.00   0.00   0.00
    24   1    -0.03  -0.22   0.30     0.02   0.12  -0.16     0.00   0.01  -0.01
    25   8     0.03   0.02  -0.04    -0.02  -0.01   0.02     0.00   0.00   0.00
    26   6     0.05   0.06  -0.18    -0.03  -0.03   0.10     0.00   0.01   0.00
    27   1    -0.15  -0.04  -0.06     0.08   0.02   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
    29   6    -0.11  -0.05   0.20     0.06   0.02  -0.10     0.00   0.00   0.00
    30   8     0.02   0.02  -0.05     0.00  -0.01   0.03     0.00   0.00   0.00
    31   1    -0.03  -0.02   0.09    -0.01   0.01  -0.06    -0.01   0.00  -0.01
    32   1    -0.05  -0.03   0.04     0.03   0.02  -0.02     0.00   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.01   0.04    -0.05   0.02   0.08     0.22   0.32  -0.08
    35   1    -0.13  -0.18  -0.12    -0.24  -0.33  -0.21     0.10  -0.09   0.13
    36   8     0.01  -0.03   0.00     0.01  -0.05   0.00     0.05  -0.03  -0.03
    37   1     0.01   0.04  -0.01     0.01   0.07  -0.02     0.26   0.00  -0.11
    38   1     0.18  -0.17  -0.40    -0.10   0.09   0.21     0.00   0.01   0.00
    39   1    -0.14   0.05  -0.01     0.10  -0.04   0.02     0.01  -0.01   0.01
    40   1     0.25  -0.12   0.12    -0.11   0.06  -0.06     0.01   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    936.1825               971.9382               975.1860
 Red. masses --      2.3374                 1.1868                 1.2463
 Frc consts  --      1.2070                 0.6606                 0.6983
 IR Inten    --      2.4637                 1.8034                 1.1065
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.02   0.00   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03   0.02  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05   0.01   0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02   0.31  -0.29     0.00   0.01  -0.01
     5   1     0.00   0.01  -0.01     0.12  -0.08  -0.14     0.00   0.00   0.00
     6   1     0.00  -0.02   0.00     0.15  -0.41   0.09     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02   0.02  -0.07     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.29   0.12   0.22     0.00   0.00   0.00
     9   1     0.01   0.00   0.00     0.41  -0.24   0.02     0.01   0.00   0.00
    10   1     0.00   0.00   0.00    -0.06  -0.06   0.19     0.00   0.00   0.00
    11   6     0.00  -0.01   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01     0.02   0.00  -0.02     0.00   0.00   0.00
    15   1     0.03   0.02   0.01    -0.08   0.00   0.00    -0.01  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.20  -0.13   0.38     0.00   0.00   0.00     0.25  -0.14   0.21
    18   1     0.23  -0.01   0.05     0.00   0.00   0.00    -0.29  -0.14  -0.13
    19   1     0.03   0.02  -0.01    -0.01   0.00   0.00     0.42  -0.14   0.19
    20   6     0.07  -0.02   0.05     0.00   0.00   0.00     0.04   0.07   0.00
    21   6    -0.07  -0.04   0.03     0.00   0.00   0.00    -0.04   0.01  -0.01
    22   1     0.03  -0.12   0.32     0.00   0.00  -0.01     0.16  -0.19   0.32
    23   6    -0.03   0.01  -0.09     0.00   0.00   0.00    -0.07  -0.04  -0.02
    24   1     0.00   0.32  -0.15     0.00  -0.01   0.00     0.06   0.36  -0.28
    25   8    -0.04  -0.01  -0.05     0.00   0.00   0.00     0.01   0.00   0.01
    26   6    -0.06   0.22  -0.04     0.00   0.00   0.00     0.02  -0.06  -0.02
    27   1     0.04   0.05  -0.02     0.00   0.00   0.00    -0.10  -0.18   0.01
    28   7     0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    29   6    -0.03  -0.11   0.08     0.00   0.00   0.00     0.00   0.02  -0.01
    30   8     0.09  -0.06   0.01     0.00   0.00   0.00    -0.02   0.02   0.00
    31   1    -0.31   0.02  -0.14     0.00   0.00   0.00     0.08   0.00   0.04
    32   1     0.06   0.29  -0.13     0.00   0.00   0.00     0.15   0.05   0.14
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.24  -0.28   0.04     0.00   0.00   0.00
    35   1     0.01   0.01  -0.01     0.07   0.02   0.05     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    37   1    -0.01   0.00   0.00     0.04   0.00  -0.02     0.00   0.00   0.00
    38   1     0.01   0.23  -0.05     0.00   0.00   0.00     0.03  -0.09  -0.05
    39   1     0.19  -0.12   0.08     0.00   0.00   0.00    -0.06   0.04  -0.03
    40   1     0.17  -0.10   0.05     0.00   0.00   0.00    -0.02   0.04   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    994.4354              1006.5847              1009.7060
 Red. masses --      2.0099                 1.4593                 1.4647
 Frc consts  --      1.1710                 0.8712                 0.8798
 IR Inten    --      2.5127                 1.5891                 2.3951
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.01   0.01  -0.04     0.00  -0.01  -0.01
     2   6    -0.01   0.00   0.00    -0.05   0.08  -0.01     0.01   0.00   0.00
     3   6     0.00   0.00   0.00    -0.07  -0.10   0.01     0.01   0.00   0.00
     4   1     0.00   0.01   0.00     0.09   0.22   0.02    -0.01  -0.03   0.00
     5   1     0.00  -0.01   0.01     0.13  -0.47   0.25    -0.01   0.04  -0.02
     6   1     0.00   0.01   0.00     0.15   0.08   0.02    -0.01  -0.02   0.00
     7   6     0.00   0.00   0.00     0.11   0.05   0.01    -0.01   0.01   0.00
     8   1     0.02   0.00   0.00    -0.26  -0.03  -0.07    -0.04   0.01   0.01
     9   1     0.00   0.01   0.00    -0.16  -0.13  -0.02    -0.01  -0.01   0.00
    10   1    -0.01   0.01   0.00     0.49  -0.31  -0.15     0.01  -0.01   0.00
    11   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    13   7     0.01   0.00   0.00    -0.02   0.01   0.01    -0.01   0.00   0.00
    14   1    -0.02   0.00   0.00    -0.02   0.01   0.03     0.02   0.00   0.00
    15   1    -0.01   0.00   0.00     0.06   0.00   0.00     0.01   0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13   0.03  -0.08     0.00   0.00   0.00    -0.23   0.12  -0.18
    18   1     0.61   0.01   0.11     0.00   0.00   0.00    -0.17   0.11   0.09
    19   1    -0.01   0.07  -0.17     0.00   0.00   0.00    -0.16   0.03   0.12
    20   6     0.05  -0.05   0.11     0.00   0.00   0.00     0.11  -0.02  -0.05
    21   6    -0.12  -0.03   0.08     0.00   0.00   0.00    -0.06   0.04  -0.06
    22   1     0.05   0.09  -0.19     0.00   0.00   0.00     0.14  -0.02  -0.11
    23   6    -0.05   0.07  -0.03     0.00   0.00   0.00    -0.07  -0.01   0.09
    24   1     0.03   0.08  -0.23     0.00   0.00  -0.01     0.08   0.02  -0.24
    25   8     0.03   0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    26   6     0.03  -0.09  -0.15     0.00   0.00   0.00     0.01   0.04  -0.01
    27   1    -0.18   0.13  -0.17     0.01   0.00   0.00     0.51   0.00   0.27
    28   7     0.06   0.00   0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    29   6    -0.03   0.02   0.04     0.00   0.00   0.00     0.00  -0.01   0.01
    30   8    -0.03   0.03  -0.02     0.00   0.00   0.00     0.01  -0.01   0.00
    31   1     0.14   0.00   0.06     0.00   0.00   0.00    -0.03   0.00  -0.02
    32   1     0.03  -0.17   0.14     0.00  -0.01   0.01     0.12  -0.38   0.40
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.20   0.21  -0.04     0.01  -0.02   0.00
    35   1     0.00   0.01   0.01    -0.01   0.00  -0.04    -0.01  -0.02  -0.03
    36   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    37   1     0.01   0.00   0.00    -0.03   0.00   0.02    -0.01   0.00   0.01
    38   1     0.05  -0.21  -0.24     0.00   0.00   0.00     0.02   0.04  -0.02
    39   1    -0.22   0.10  -0.05     0.00   0.00   0.00     0.01  -0.03   0.01
    40   1     0.17   0.02   0.10     0.00   0.00   0.00     0.04  -0.03   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1013.1735              1102.8835              1116.7011
 Red. masses --      2.0803                 2.6120                 3.8017
 Frc consts  --      1.2582                 1.8719                 2.7932
 IR Inten    --      6.9183               118.4986                60.9557
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.13   0.14     0.26  -0.03  -0.10    -0.04   0.01   0.02
     2   6    -0.12  -0.04   0.02    -0.04  -0.02  -0.06     0.01   0.00   0.02
     3   6    -0.08   0.01  -0.04    -0.01   0.01   0.03     0.00   0.00  -0.01
     4   1     0.06   0.29  -0.04    -0.02   0.06  -0.10     0.01   0.01   0.02
     5   1     0.08  -0.30   0.19     0.03   0.02  -0.09     0.00  -0.02   0.03
     6   1     0.10   0.17  -0.03     0.01  -0.16   0.04     0.01   0.05  -0.01
     7   6     0.05  -0.12   0.00     0.00  -0.04   0.04     0.00   0.01  -0.01
     8   1     0.51  -0.11  -0.10     0.21  -0.09  -0.11    -0.04   0.02   0.03
     9   1     0.09   0.13  -0.02    -0.17   0.11  -0.01     0.04  -0.02   0.00
    10   1    -0.19   0.19  -0.01    -0.02   0.06  -0.10    -0.01   0.00   0.03
    11   6    -0.03   0.00  -0.02     0.00   0.02  -0.01     0.00  -0.01   0.00
    12   8    -0.05   0.00  -0.02     0.01  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.08  -0.02  -0.04    -0.17   0.05   0.09     0.03  -0.01  -0.02
    14   1    -0.17  -0.05  -0.05     0.07   0.08   0.05    -0.03  -0.02   0.00
    15   1    -0.11  -0.06  -0.04    -0.27   0.12   0.13     0.08  -0.02  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.02  -0.02     0.00  -0.01   0.04    -0.18  -0.02   0.42
    18   1    -0.04   0.02   0.01     0.01   0.00   0.00     0.07   0.07   0.07
    19   1    -0.03   0.00   0.02    -0.02   0.01  -0.01    -0.26   0.06  -0.07
    20   6     0.01   0.00  -0.01    -0.01   0.00   0.00    -0.05  -0.05  -0.01
    21   6     0.00   0.01  -0.01     0.01   0.00   0.01     0.03   0.03   0.10
    22   1     0.01  -0.01   0.00     0.01   0.00   0.00     0.06  -0.04   0.08
    23   6    -0.01   0.00   0.01    -0.01   0.01  -0.01    -0.04   0.02  -0.05
    24   1     0.01   0.00  -0.02     0.00   0.02  -0.03     0.01   0.18  -0.14
    25   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.05  -0.02  -0.04
    26   6     0.00   0.02   0.00     0.06   0.00   0.01     0.38   0.01   0.07
    27   1     0.09   0.00   0.05    -0.02   0.01  -0.01     0.02   0.09   0.00
    28   7     0.00   0.00   0.00    -0.04   0.00  -0.01    -0.23  -0.02  -0.10
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    31   1    -0.02   0.00  -0.01     0.02  -0.01   0.01     0.08  -0.04   0.03
    32   1     0.01  -0.04   0.04     0.01  -0.01   0.02     0.08   0.07   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.06   0.14   0.01    -0.30  -0.26  -0.06     0.08   0.05   0.02
    35   1     0.17   0.20   0.28     0.62   0.09  -0.06    -0.14  -0.02   0.01
    36   8     0.02   0.00  -0.03    -0.04   0.00   0.03     0.00   0.00   0.00
    37   1     0.15  -0.01  -0.07     0.07  -0.01   0.00    -0.01   0.00   0.00
    38   1     0.00   0.03   0.01     0.04  -0.01   0.01     0.47  -0.03   0.02
    39   1     0.00   0.00   0.00     0.00  -0.04   0.01    -0.27  -0.08  -0.07
    40   1    -0.01   0.00  -0.01     0.03  -0.04   0.01    -0.10  -0.08  -0.03
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1149.0102              1155.0923              1168.0794
 Red. masses --      1.6243                 2.0702                 1.5015
 Frc consts  --      1.2634                 1.6274                 1.2070
 IR Inten    --     37.1422                26.6324               271.6896
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.12   0.04  -0.05    -0.01  -0.02  -0.03
     2   6     0.00  -0.01  -0.02     0.14  -0.11   0.08    -0.02   0.09   0.07
     3   6     0.00   0.01   0.01    -0.09   0.04  -0.10     0.00  -0.04  -0.01
     4   1    -0.01  -0.01  -0.02     0.08   0.33   0.00     0.03  -0.03   0.09
     5   1     0.00   0.03  -0.03     0.09  -0.32   0.19    -0.02  -0.09   0.11
     6   1    -0.01  -0.03   0.01     0.15   0.34  -0.08     0.01   0.08  -0.01
     7   6     0.00   0.01   0.01    -0.08   0.03   0.01     0.00  -0.06  -0.05
     8   1    -0.02  -0.01  -0.02    -0.14   0.06   0.08     0.16   0.02   0.08
     9   1    -0.05   0.00   0.00    -0.05   0.02   0.02     0.27   0.01  -0.01
    10   1     0.04  -0.02  -0.02    -0.13   0.04   0.09    -0.21   0.11   0.10
    11   6     0.00   0.01   0.00     0.01  -0.06  -0.01     0.01  -0.01  -0.01
    12   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.01   0.00   0.00
    13   7     0.01   0.01   0.00    -0.06   0.01   0.02    -0.06  -0.01  -0.01
    14   1    -0.07   0.00  -0.01    -0.24  -0.01   0.12     0.39   0.04   0.07
    15   1    -0.08  -0.04  -0.01     0.21  -0.02  -0.02     0.30   0.11   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.34   0.16   0.02    -0.02   0.01   0.01     0.03   0.03  -0.20
    18   1     0.19   0.04   0.07     0.00   0.00   0.00     0.15  -0.06  -0.02
    19   1     0.02   0.02  -0.02     0.00   0.00   0.00     0.16  -0.01  -0.04
    20   6     0.06  -0.02   0.04     0.00   0.00   0.00     0.01   0.02   0.05
    21   6    -0.10   0.12  -0.07     0.00   0.01   0.00    -0.04   0.00  -0.08
    22   1    -0.10  -0.14   0.30    -0.01  -0.01   0.01     0.00  -0.03   0.03
    23   6     0.05  -0.10   0.01     0.00   0.00   0.00     0.00  -0.02   0.02
    24   1    -0.05  -0.01   0.24     0.00   0.00   0.02     0.00  -0.05   0.03
    25   8    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    26   6    -0.02  -0.02   0.04    -0.01   0.00   0.00     0.02   0.00   0.03
    27   1     0.08   0.07   0.01     0.02   0.00   0.01    -0.15   0.00  -0.08
    28   7     0.02  -0.02   0.01     0.01  -0.01   0.00    -0.04   0.04  -0.01
    29   6     0.03   0.02  -0.05     0.00   0.00   0.00     0.01   0.01   0.00
    30   8    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.02     0.00   0.00   0.00     0.03  -0.01   0.02
    32   1    -0.03   0.23  -0.19     0.00   0.02  -0.02    -0.01  -0.04   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05  -0.06  -0.02     0.37  -0.11   0.10     0.15   0.29   0.06
    35   1     0.01   0.00   0.02    -0.33  -0.13  -0.17     0.11  -0.01  -0.10
    36   8     0.00   0.00   0.00    -0.03   0.01   0.02    -0.01   0.00   0.01
    37   1     0.00   0.00   0.00     0.07   0.00  -0.01     0.00   0.00   0.01
    38   1     0.37  -0.23  -0.23     0.00   0.00   0.00     0.10  -0.08  -0.06
    39   1     0.01   0.13  -0.10    -0.03   0.02  -0.02     0.34  -0.17   0.14
    40   1    -0.36   0.17  -0.14    -0.02   0.02   0.00     0.07  -0.16  -0.06
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1181.1906              1206.6820              1236.9263
 Red. masses --      1.6484                 1.3140                 1.2748
 Frc consts  --      1.3551                 1.1273                 1.1492
 IR Inten    --     13.8287               110.4057                94.8759
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03  -0.03     0.01  -0.03  -0.02     0.02  -0.02   0.06
     2   6    -0.02   0.08   0.05    -0.01   0.04   0.02     0.00  -0.02  -0.07
     3   6     0.00  -0.03   0.00     0.00  -0.01   0.00     0.00   0.01   0.04
     4   1     0.01  -0.04   0.06     0.00  -0.03   0.03    -0.03   0.02  -0.09
     5   1    -0.02  -0.04   0.07    -0.01  -0.01   0.03     0.04   0.03  -0.09
     6   1     0.00   0.03   0.00    -0.01   0.01   0.00     0.01  -0.13   0.04
     7   6     0.00  -0.04  -0.04     0.00  -0.02  -0.02     0.00   0.01   0.04
     8   1     0.13   0.02   0.06     0.06   0.01   0.03     0.01  -0.04  -0.08
     9   1     0.21   0.00  -0.01     0.11  -0.01  -0.01    -0.16   0.05   0.01
    10   1    -0.15   0.07   0.07    -0.07   0.03   0.04     0.06   0.00  -0.07
    11   6     0.01   0.00  -0.01     0.00   0.00  -0.01     0.01   0.05  -0.02
    12   8     0.01   0.00   0.00     0.01   0.00   0.00     0.00  -0.01   0.00
    13   7    -0.04   0.01   0.00    -0.01   0.02   0.01    -0.05  -0.01  -0.05
    14   1     0.23   0.03   0.06     0.01   0.01   0.03     0.07  -0.01   0.24
    15   1     0.19   0.06   0.00     0.03  -0.02  -0.01     0.72   0.04  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13   0.01   0.35     0.03  -0.03  -0.08    -0.01   0.00   0.00
    18   1    -0.20   0.12   0.06     0.04  -0.06  -0.04     0.00   0.00   0.00
    19   1    -0.29   0.03   0.06     0.12  -0.01  -0.02     0.01   0.00   0.00
    20   6     0.00  -0.04  -0.09    -0.01   0.02   0.03     0.00   0.00   0.00
    21   6     0.02   0.05   0.12     0.01  -0.04  -0.04     0.00   0.00   0.00
    22   1    -0.04  -0.01   0.07     0.03   0.04  -0.09     0.00   0.00  -0.01
    23   6     0.02   0.00  -0.04    -0.01   0.02   0.02     0.00   0.00   0.00
    24   1    -0.02   0.08   0.04     0.02  -0.05  -0.06     0.00  -0.01   0.00
    25   8     0.02   0.01   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    26   6    -0.05  -0.05  -0.04     0.02   0.07   0.00     0.00   0.00   0.00
    27   1     0.30   0.03   0.14    -0.13  -0.02  -0.05     0.00   0.00   0.00
    28   7     0.05  -0.02   0.01     0.03  -0.07   0.01     0.00  -0.01   0.00
    29   6     0.00   0.00  -0.03    -0.02  -0.02   0.04     0.00   0.00   0.00
    30   8    -0.01   0.01   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
    31   1     0.00   0.01   0.00    -0.09   0.01  -0.05     0.00   0.00   0.00
    32   1     0.00   0.17  -0.12    -0.01  -0.11   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.07   0.23   0.04     0.00   0.11   0.02     0.06  -0.01  -0.06
    35   1     0.10  -0.02  -0.08     0.03  -0.03  -0.05    -0.11   0.07   0.47
    36   8    -0.01   0.00   0.01    -0.01   0.00   0.01    -0.03  -0.01   0.00
    37   1     0.00   0.00   0.01     0.01   0.00   0.00     0.20  -0.02  -0.07
    38   1    -0.15  -0.11  -0.06     0.16   0.31   0.16     0.01   0.02   0.01
    39   1    -0.32   0.15  -0.11    -0.33   0.31  -0.25    -0.03   0.02  -0.02
    40   1     0.06   0.12   0.11    -0.51   0.37  -0.09    -0.03   0.03   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1245.9785              1248.8379              1261.9176
 Red. masses --      1.9828                 1.9876                 1.6898
 Frc consts  --      1.8137                 1.8264                 1.5854
 IR Inten    --    110.3672                42.2314                46.5037
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01   0.01     0.01   0.00   0.00    -0.02  -0.05  -0.03
     2   6     0.12   0.04  -0.09    -0.01  -0.01   0.01     0.07   0.10  -0.07
     3   6    -0.07  -0.01   0.05     0.01   0.00  -0.01    -0.04  -0.01   0.08
     4   1     0.01   0.23  -0.13     0.00  -0.03   0.02    -0.02   0.12  -0.13
     5   1     0.11  -0.18  -0.03    -0.01   0.02   0.00     0.11  -0.10  -0.08
     6   1     0.16  -0.19   0.07    -0.02   0.03  -0.01     0.13  -0.30   0.11
     7   6    -0.04  -0.03   0.07     0.01   0.01  -0.01    -0.03  -0.06   0.03
     8   1     0.16  -0.08  -0.09    -0.02   0.01   0.01     0.23  -0.06  -0.05
     9   1    -0.25   0.22   0.02     0.02  -0.03   0.00    -0.04   0.18   0.01
    10   1    -0.08   0.12  -0.11     0.01  -0.02   0.01    -0.15   0.15  -0.07
    11   6    -0.05   0.00   0.08     0.00   0.00  -0.01     0.03  -0.01  -0.05
    12   8    -0.07   0.00  -0.02     0.01   0.00   0.00     0.06   0.00   0.02
    13   7    -0.03  -0.02  -0.02     0.00   0.00   0.00     0.05   0.01   0.02
    14   1     0.34   0.02  -0.02    -0.02   0.00   0.01    -0.34  -0.02  -0.06
    15   1     0.03   0.08   0.02     0.02  -0.01  -0.01    -0.25  -0.10   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03   0.00   0.01     0.27   0.10  -0.08     0.00   0.01  -0.02
    18   1     0.03   0.01   0.01     0.27   0.06   0.11     0.01   0.00   0.00
    19   1    -0.04   0.01  -0.03    -0.33   0.10  -0.27     0.00   0.00  -0.01
    20   6    -0.01  -0.01   0.00    -0.07  -0.10   0.03     0.00   0.00   0.00
    21   6     0.02   0.01   0.00     0.18   0.11  -0.04     0.00   0.00   0.00
    22   1     0.03  -0.02   0.02     0.22  -0.21   0.23     0.00  -0.01   0.02
    23   6    -0.01   0.00   0.00    -0.11  -0.06   0.00     0.00   0.00   0.00
    24   1     0.00   0.03  -0.04     0.02   0.26  -0.26     0.00   0.01   0.00
    25   8     0.01   0.00   0.00     0.05  -0.01   0.03     0.00   0.00   0.00
    26   6    -0.01   0.00   0.00    -0.06   0.00   0.01     0.00   0.00   0.00
    27   1    -0.01   0.02  -0.01    -0.08   0.21  -0.12     0.00   0.01   0.00
    28   7     0.00  -0.01   0.01     0.01   0.01   0.02     0.00   0.01   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.03   0.02  -0.01     0.00   0.00   0.00
    31   1    -0.04   0.01  -0.02    -0.21   0.03  -0.11     0.01   0.00   0.01
    32   1     0.02  -0.01   0.03     0.19  -0.01   0.23     0.01   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.20   0.04  -0.08    -0.02  -0.01   0.01     0.07   0.36  -0.11
    35   1     0.10  -0.01  -0.20    -0.01   0.01   0.04    -0.34  -0.16  -0.10
    36   8     0.13  -0.01  -0.04    -0.02   0.00   0.00    -0.09   0.00   0.02
    37   1    -0.53   0.03   0.16     0.07   0.00  -0.02     0.34  -0.02  -0.10
    38   1     0.02   0.02   0.00     0.00   0.01   0.00    -0.02  -0.01   0.00
    39   1    -0.01   0.04  -0.03     0.14   0.00   0.03     0.02  -0.04   0.03
    40   1    -0.08   0.06  -0.01    -0.12   0.02  -0.05     0.06  -0.05   0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1273.7455              1288.4501              1293.8482
 Red. masses --      1.8972                 1.4222                 1.2125
 Frc consts  --      1.8136                 1.3911                 1.1959
 IR Inten    --    188.0223                79.6467                 4.1601
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.10   0.06   0.03    -0.04   0.02   0.01
     2   6     0.00   0.00   0.00     0.03  -0.04  -0.02     0.01  -0.01  -0.01
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.01    -0.01   0.00  -0.01
     4   1     0.00   0.00   0.00     0.02   0.09  -0.02     0.01   0.03  -0.01
     5   1     0.00   0.00   0.00     0.00  -0.04   0.02     0.00  -0.01   0.01
     6   1     0.00   0.00   0.00     0.02   0.07  -0.02     0.01   0.03  -0.01
     7   6     0.00   0.00   0.00     0.00   0.02   0.04     0.00   0.01   0.01
     8   1     0.00   0.00   0.00    -0.03  -0.02  -0.04    -0.01  -0.01  -0.02
     9   1     0.00   0.00   0.00    -0.15   0.03   0.01    -0.06   0.01   0.01
    10   1     0.00   0.00   0.00     0.06  -0.01  -0.03     0.02  -0.01  -0.01
    11   6     0.00   0.00   0.00     0.02  -0.02  -0.03     0.01  -0.01  -0.01
    12   8     0.00   0.00   0.00     0.05   0.00   0.01     0.02   0.00   0.00
    13   7     0.00   0.00   0.00     0.00  -0.04   0.00     0.00  -0.01   0.00
    14   1    -0.01   0.00   0.00     0.50   0.02  -0.12     0.21   0.01  -0.05
    15   1     0.01   0.00   0.00    -0.18   0.10   0.07    -0.06   0.05   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.14   0.04  -0.11     0.07  -0.09   0.15    -0.17   0.19  -0.32
    18   1     0.06   0.02   0.03    -0.04   0.01   0.00     0.06  -0.01   0.00
    19   1    -0.08   0.02  -0.06    -0.04   0.00   0.01     0.08   0.00  -0.02
    20   6    -0.02  -0.03   0.00     0.00   0.00  -0.01     0.01   0.01   0.03
    21   6     0.05   0.03  -0.01     0.01  -0.02   0.02    -0.02   0.05  -0.03
    22   1     0.05  -0.06   0.07     0.00   0.06  -0.09    -0.01  -0.11   0.19
    23   6    -0.03  -0.02   0.00     0.00   0.03   0.01     0.01  -0.06  -0.02
    24   1     0.00   0.08  -0.06     0.01  -0.02  -0.03    -0.03   0.05   0.07
    25   8    -0.16   0.04  -0.08    -0.01   0.00   0.00     0.01   0.00   0.00
    26   6    -0.04   0.02  -0.01    -0.02   0.01  -0.02     0.04  -0.03   0.02
    27   1    -0.01   0.05  -0.03     0.03  -0.01   0.02    -0.05   0.03  -0.03
    28   7     0.02  -0.02   0.01     0.00  -0.01   0.02     0.01  -0.01  -0.03
    29   6     0.06   0.05   0.04     0.01   0.00   0.00    -0.02  -0.01   0.01
    30   8     0.09  -0.07   0.03     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.78  -0.11   0.42     0.02   0.00   0.01    -0.03   0.01  -0.02
    32   1     0.05   0.01   0.05    -0.02  -0.05   0.02     0.03   0.10  -0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.23  -0.14   0.01     0.10  -0.06   0.01
    35   1     0.00   0.00   0.01     0.30   0.13  -0.12     0.15   0.06  -0.06
    36   8     0.00   0.00   0.00    -0.08   0.00   0.00    -0.03   0.00   0.00
    37   1    -0.02   0.00   0.01     0.44  -0.02  -0.15     0.15  -0.01  -0.05
    38   1    -0.19  -0.06  -0.03     0.17  -0.10  -0.16    -0.35   0.28   0.37
    39   1    -0.04   0.06  -0.04     0.14   0.04  -0.01    -0.38   0.03  -0.06
    40   1    -0.07   0.07   0.01    -0.21   0.08  -0.08     0.29  -0.02   0.16
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1351.5906              1364.2492              1407.6013
 Red. masses --      1.6408                 1.5499                 1.3884
 Frc consts  --      1.7660                 1.6996                 1.6208
 IR Inten    --      1.9464                20.5049                19.8959
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.09   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.09  -0.07  -0.04     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.04   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.06  -0.09  -0.10     0.00   0.00   0.00     0.00  -0.01   0.00
     5   1     0.00   0.13  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.12  -0.15   0.04     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
     8   1    -0.09  -0.01  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.01
     9   1    -0.03  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.04  -0.02   0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    11   6    -0.02  -0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.04  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.26   0.00   0.04     0.01   0.00   0.00    -0.02   0.00   0.01
    15   1     0.05   0.10   0.03     0.00   0.01   0.00     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01    -0.34  -0.04   0.25     0.27  -0.24   0.47
    18   1     0.00   0.00   0.00     0.05  -0.10  -0.07     0.14   0.01   0.04
    19   1     0.00   0.00   0.00     0.12   0.00  -0.07    -0.01   0.00  -0.08
    20   6     0.00   0.00   0.00    -0.02   0.03   0.04    -0.01  -0.04   0.01
    21   6     0.00   0.00   0.00     0.08  -0.04  -0.09    -0.04   0.04  -0.10
    22   1     0.00   0.00   0.00     0.10   0.02  -0.08     0.00   0.04  -0.01
    23   6     0.00   0.00   0.00    -0.02   0.03   0.03     0.02   0.03   0.03
    24   1     0.00   0.00   0.00     0.03  -0.08  -0.08     0.01  -0.15   0.05
    25   8     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.01   0.03   0.01
    26   6     0.00   0.00   0.00    -0.03   0.07   0.12    -0.07  -0.04   0.04
    27   1     0.00   0.00   0.00    -0.11   0.00  -0.03     0.08   0.08   0.02
    28   7     0.00   0.00   0.00     0.02  -0.03  -0.03     0.01   0.03  -0.04
    29   6     0.00   0.00   0.00     0.05   0.04  -0.02    -0.04  -0.04  -0.03
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.01
    31   1     0.00   0.00   0.00    -0.13   0.00  -0.06     0.20  -0.01   0.12
    32   1     0.00   0.00   0.00     0.01  -0.07   0.09    -0.05  -0.13   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05   0.37  -0.09     0.01   0.00   0.00     0.06  -0.01   0.00
    35   1    -0.41  -0.27  -0.59     0.01   0.00  -0.03     0.04  -0.01  -0.04
    36   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.16   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.02   0.01    -0.18  -0.51  -0.31     0.41   0.30   0.19
    39   1     0.00   0.01  -0.01    -0.38   0.05  -0.09    -0.24  -0.02  -0.01
    40   1    -0.02   0.02   0.00     0.28   0.02   0.19     0.31  -0.06   0.12
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1415.6552              1418.6851              1420.1902
 Red. masses --      1.3350                 1.4968                 1.4774
 Frc consts  --      1.5763                 1.7750                 1.7557
 IR Inten    --      6.8635                25.6504                43.4039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.01     0.02   0.00   0.03     0.00   0.00   0.00
     2   6    -0.13   0.06  -0.03     0.01   0.14  -0.01     0.00   0.00   0.00
     3   6     0.03   0.00  -0.02     0.00  -0.01  -0.05     0.00   0.00   0.00
     4   1    -0.02  -0.14   0.05     0.02  -0.11   0.21     0.00   0.00   0.01
     5   1    -0.03  -0.02   0.10    -0.02  -0.12   0.17     0.00   0.00   0.01
     6   1    -0.10  -0.03  -0.03     0.04  -0.06  -0.04     0.00   0.00   0.00
     7   6     0.00   0.00   0.07     0.00  -0.04   0.00     0.00   0.00   0.00
     8   1     0.14  -0.09  -0.16     0.05   0.00   0.05     0.00   0.00   0.00
     9   1    -0.03   0.01   0.05     0.03   0.12  -0.01     0.00   0.00   0.00
    10   1     0.17  -0.04  -0.16    -0.05   0.07  -0.04     0.00   0.00   0.00
    11   6     0.02  -0.02  -0.04    -0.05   0.01   0.11     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    13   7     0.01   0.02   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    14   1    -0.20   0.00   0.04     0.06  -0.01   0.02     0.01   0.00   0.00
    15   1     0.03  -0.04  -0.03     0.05   0.03   0.00     0.00   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.02  -0.06    -0.03   0.00   0.01     0.74  -0.19  -0.02
    18   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.14   0.10   0.10
    19   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01  -0.05  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.05  -0.02
    21   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.11   0.04  -0.02
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.03   0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00   0.00
    24   1     0.00   0.02  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.09
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04  -0.03
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.04   0.03
    27   1     0.00  -0.01   0.00    -0.01   0.00   0.00     0.17   0.11   0.06
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.08   0.06
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    31   1    -0.02   0.00  -0.01     0.01   0.00   0.01    -0.30   0.01  -0.18
    32   1     0.00   0.02  -0.01     0.00   0.00   0.00    -0.04  -0.05  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.79  -0.26   0.06    -0.26  -0.70   0.06    -0.02  -0.03   0.00
    35   1     0.03  -0.08  -0.20    -0.31  -0.14  -0.11    -0.02   0.00   0.00
    36   8     0.00   0.00   0.02     0.01  -0.01  -0.05     0.00   0.00   0.00
    37   1    -0.12   0.01   0.05     0.33  -0.02  -0.14     0.01   0.00   0.00
    38   1     0.00  -0.02  -0.02     0.01   0.01   0.01    -0.29  -0.19  -0.07
    39   1     0.02  -0.01   0.01     0.00   0.00   0.00    -0.10   0.05  -0.06
    40   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.01   0.05   0.05
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1429.4218              1438.9340              1461.4471
 Red. masses --      1.2922                 1.3958                 1.2778
 Frc consts  --      1.5556                 1.7027                 1.6080
 IR Inten    --      5.5432                50.8098                15.8784
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01    -0.05  -0.06   0.03    -0.01   0.01   0.01
     2   6    -0.01   0.01   0.00     0.02  -0.03   0.01     0.04  -0.03   0.00
     3   6     0.00   0.00   0.00    -0.01   0.02   0.00    -0.02   0.08  -0.03
     4   1     0.00  -0.01   0.00    -0.01   0.00   0.00    -0.11  -0.23   0.16
     5   1     0.00   0.00   0.01     0.03  -0.01  -0.02     0.14  -0.23   0.16
     6   1    -0.01   0.00   0.00     0.04  -0.03   0.01     0.07  -0.33   0.00
     7   6     0.00   0.00   0.00     0.00   0.01  -0.01    -0.11   0.05   0.01
     8   1     0.00  -0.01  -0.01     0.01   0.02   0.02     0.42   0.02  -0.15
     9   1     0.00   0.00   0.00    -0.04  -0.04  -0.01     0.43  -0.19   0.11
    10   1     0.01   0.00  -0.02     0.00  -0.04   0.08     0.30  -0.33  -0.13
    11   6     0.01   0.00  -0.02    -0.06   0.01   0.12     0.01   0.00  -0.01
    12   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00   0.06  -0.02     0.00  -0.01   0.00
    14   1     0.05   0.00  -0.02    -0.45   0.01   0.11     0.07   0.00   0.00
    15   1    -0.04   0.00   0.01     0.26  -0.12  -0.12    -0.01   0.03   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.20  -0.11   0.51    -0.02  -0.01   0.05     0.00   0.00   0.00
    18   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.03  -0.09     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.01  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.04  -0.09     0.00   0.00  -0.01     0.00   0.00   0.00
    22   1     0.01   0.00   0.08     0.00   0.00   0.02     0.00   0.00   0.00
    23   6     0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.03  -0.16   0.10    -0.01  -0.02   0.02     0.00   0.00   0.00
    25   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.07  -0.03  -0.06     0.01   0.00  -0.01     0.00   0.00   0.00
    27   1    -0.03   0.09  -0.06     0.00   0.01  -0.01     0.00   0.00   0.00
    28   7     0.00  -0.01   0.04     0.00   0.00   0.01     0.00   0.00   0.00
    29   6    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01  -0.14   0.07     0.01  -0.02   0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04  -0.02   0.00     0.02   0.16  -0.01    -0.14   0.06  -0.02
    35   1    -0.08   0.00   0.06     0.58  -0.01  -0.38     0.01   0.02   0.02
    36   8     0.00   0.00   0.01     0.01  -0.01  -0.05     0.00   0.00   0.00
    37   1    -0.05   0.00   0.02     0.29  -0.02  -0.13     0.00   0.00   0.00
    38   1    -0.62   0.02   0.15    -0.12  -0.02   0.01     0.00   0.00   0.00
    39   1     0.23  -0.02   0.05     0.06  -0.03   0.03     0.00   0.00   0.00
    40   1    -0.26   0.01  -0.13    -0.04  -0.03  -0.04     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1466.4441              1480.0726              1486.2590
 Red. masses --      1.2725                 1.2441                 1.2367
 Frc consts  --      1.6122                 1.6057                 1.6095
 IR Inten    --     12.3465                 7.1027                 8.5450
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.03  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.11   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.15   0.35  -0.22     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.17   0.30  -0.30     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.48   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.07   0.02   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.30   0.01  -0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.32  -0.06   0.08     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.21  -0.20  -0.16     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.03  -0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.10   0.05  -0.06     0.00   0.00   0.00     0.07   0.00  -0.10
    18   1     0.43   0.07  -0.03     0.00   0.00   0.00    -0.33  -0.04   0.02
    19   1     0.38  -0.21   0.13     0.00   0.00   0.00    -0.33   0.15  -0.01
    20   6    -0.11   0.02  -0.04     0.00   0.00   0.00     0.08   0.00   0.02
    21   6     0.03  -0.02   0.03     0.00   0.00   0.00    -0.01  -0.01   0.02
    22   1     0.09  -0.10   0.34     0.00   0.00   0.00     0.02  -0.10   0.46
    23   6    -0.01   0.05  -0.07     0.00   0.00   0.00     0.00   0.07  -0.09
    24   1    -0.13  -0.22   0.22     0.00   0.00   0.00    -0.16  -0.26   0.28
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    27   1     0.32  -0.02   0.31     0.00   0.00   0.00    -0.26  -0.07  -0.23
    28   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.01
    32   1     0.13  -0.24   0.18     0.00   0.00   0.00     0.11  -0.37   0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.06  -0.09   0.00     0.00   0.00   0.00
    35   1    -0.01   0.00   0.01    -0.06  -0.04  -0.06     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.06   0.00  -0.03     0.00   0.00   0.00
    38   1     0.04   0.00  -0.02     0.00   0.00   0.00     0.10  -0.04  -0.06
    39   1     0.03   0.00   0.01     0.00   0.00   0.00    -0.05   0.01  -0.02
    40   1    -0.04  -0.01  -0.03     0.00   0.00   0.00     0.04   0.00   0.02
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1518.1066              1529.7765              1533.5522
 Red. masses --      1.9393                 1.0407                 1.0541
 Frc consts  --      2.6333                 1.4350                 1.4605
 IR Inten    --    102.2504                 0.8792                 1.0760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04   0.02  -0.02     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00    -0.02  -0.01  -0.03     0.00   0.00   0.00
     4   1    -0.02  -0.06   0.07     0.20   0.20   0.46     0.00   0.00   0.00
     5   1     0.07  -0.04  -0.11    -0.25   0.25   0.00     0.00   0.00   0.00
     6   1     0.15   0.07   0.01     0.36  -0.20   0.02     0.00   0.00   0.00
     7   6     0.00  -0.03  -0.01     0.01   0.02   0.03     0.00   0.00   0.00
     8   1    -0.14   0.04   0.14    -0.18  -0.19  -0.37     0.00   0.00   0.00
     9   1     0.10   0.24  -0.01     0.13  -0.27   0.06     0.00   0.00   0.00
    10   1     0.01   0.07  -0.16    -0.12   0.26  -0.15     0.00   0.00   0.00
    11   6     0.10  -0.04  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.02   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.13   0.00   0.13     0.00   0.00  -0.01     0.00   0.00   0.00
    15   1     0.22   0.01  -0.05     0.01  -0.02  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.42   0.33
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.17   0.41
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02  -0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.41  -0.10   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.38  -0.15
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.10  -0.23
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.02
    32   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.07   0.21  -0.12
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.41  -0.27  -0.01    -0.02   0.06  -0.01     0.00   0.00   0.00
    35   1     0.22  -0.13  -0.50     0.01   0.00  -0.01     0.00   0.00   0.00
    36   8    -0.03   0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.27   0.02   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.01
    39   1     0.01  -0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    40   1    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1538.2820              1543.6460              1544.1813
 Red. masses --      1.6225                 1.0585                 1.1092
 Frc consts  --      2.2621                 1.4860                 1.5583
 IR Inten    --     89.5981                 4.2954                16.0256
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.02  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02  -0.07   0.25     0.00   0.00  -0.01
     5   1     0.00   0.00   0.00     0.04   0.07  -0.25     0.00   0.00   0.01
     6   1     0.00   0.00   0.00     0.38   0.05   0.04    -0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.03  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.36   0.09   0.07    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00    -0.39  -0.24  -0.06     0.01   0.01   0.00
    10   1     0.00   0.00   0.00    -0.05  -0.26   0.51     0.00   0.01  -0.01
    11   6     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.02   0.00   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.21  -0.02  -0.09     0.00   0.00   0.00    -0.03   0.03  -0.09
    18   1     0.35   0.03  -0.03    -0.01   0.01   0.01    -0.22   0.22   0.21
    19   1    -0.30   0.00   0.37     0.01   0.00   0.00     0.30  -0.12  -0.05
    20   6     0.00   0.02  -0.03     0.00   0.00   0.00    -0.01  -0.03   0.00
    21   6    -0.02   0.01  -0.01     0.00   0.00   0.00     0.02  -0.02   0.01
    22   1    -0.22   0.05   0.00    -0.01   0.00   0.01    -0.42   0.06   0.21
    23   6     0.02  -0.02   0.00     0.00   0.00   0.00     0.04   0.01   0.00
    24   1    -0.01   0.20   0.05     0.00   0.01   0.00     0.10   0.23  -0.16
    25   8     0.04   0.04   0.04     0.00   0.00   0.00     0.01   0.01   0.01
    26   6     0.04   0.08   0.05     0.00   0.00   0.00     0.01   0.03   0.02
    27   1    -0.15  -0.47   0.09     0.00   0.01   0.00     0.04   0.43  -0.17
    28   7     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    29   6    -0.11  -0.11  -0.11     0.00   0.00   0.00    -0.03  -0.04  -0.03
    30   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    31   1     0.22   0.00   0.13     0.00   0.00   0.00     0.08   0.00   0.05
    32   1     0.00  -0.10   0.03    -0.01  -0.01   0.00    -0.23  -0.35  -0.09
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05  -0.07  -0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.05  -0.03  -0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.04   0.00   0.02     0.00   0.00   0.00
    38   1    -0.22  -0.21  -0.13     0.00   0.00   0.00    -0.01  -0.08  -0.06
    39   1    -0.01   0.06  -0.05     0.00   0.00   0.00     0.01   0.02  -0.02
    40   1     0.00   0.06   0.05     0.00   0.00   0.00     0.01   0.03   0.03
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1550.5691              1558.0260              1558.2893
 Red. masses --      1.0454                 1.3598                 1.1150
 Frc consts  --      1.4809                 1.9449                 1.5953
 IR Inten    --     14.7002                34.2284                12.0808
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.01  -0.03
     2   6    -0.01  -0.03  -0.02     0.01   0.01   0.00    -0.05  -0.03   0.01
     3   6     0.02  -0.01  -0.03     0.01   0.00   0.00    -0.03   0.01   0.00
     4   1     0.22   0.33   0.21     0.02   0.05  -0.06    -0.07  -0.22   0.24
     5   1    -0.35   0.23   0.30    -0.04  -0.01   0.09     0.16   0.02  -0.38
     6   1    -0.08  -0.32  -0.01    -0.10  -0.03  -0.01     0.45   0.12   0.04
     7   6    -0.01  -0.02  -0.02     0.00   0.01   0.00     0.00  -0.03   0.00
     8   1     0.10   0.18   0.39     0.04  -0.02  -0.06    -0.17   0.08   0.27
     9   1    -0.07   0.36  -0.05    -0.04  -0.09   0.00     0.16   0.42  -0.01
    10   1     0.16  -0.24   0.02    -0.04   0.01   0.06     0.16  -0.02  -0.28
    11   6     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.02   0.00   0.04
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.02    -0.01   0.00   0.00     0.04   0.00  -0.01
    15   1     0.01  -0.03  -0.01     0.01  -0.01   0.00    -0.05   0.02   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.19   0.01   0.16    -0.03   0.00   0.03
    18   1     0.00   0.00   0.00     0.25   0.16   0.09     0.05   0.02   0.01
    19   1     0.00   0.00   0.00    -0.19  -0.06   0.42    -0.04  -0.01   0.07
    20   6     0.00   0.00   0.00     0.00   0.02  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.05   0.02  -0.04     0.01   0.00  -0.01
    22   1     0.00   0.00   0.00    -0.31   0.05   0.14    -0.05   0.01   0.03
    23   6     0.00   0.00   0.00     0.02   0.00   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.10   0.18  -0.18     0.02   0.02  -0.04
    25   8     0.00   0.00   0.00    -0.03  -0.03  -0.03    -0.01  -0.01   0.00
    26   6     0.00   0.00   0.00    -0.03  -0.06  -0.03    -0.01  -0.01   0.00
    27   1     0.00   0.00   0.00    -0.22  -0.31  -0.04    -0.04  -0.06   0.00
    28   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.08   0.08   0.07     0.01   0.02   0.01
    30   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.15   0.00  -0.09    -0.03   0.00  -0.02
    32   1     0.00   0.00   0.00    -0.20  -0.28  -0.06    -0.05  -0.05  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.07  -0.04    -0.03  -0.02   0.00     0.14   0.10   0.01
    35   1     0.00   0.00   0.00     0.01  -0.01  -0.02    -0.03   0.03   0.08
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    37   1    -0.02   0.00   0.01    -0.01   0.00   0.00     0.05  -0.01  -0.02
    38   1     0.00   0.00   0.00     0.08   0.15   0.11     0.02   0.03   0.02
    39   1     0.00   0.00   0.00     0.01  -0.04   0.03     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00  -0.03  -0.03     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1559.9482              1700.5430              1720.7774
 Red. masses --      1.0484                 1.0901                 1.1071
 Frc consts  --      1.5031                 1.8573                 1.9314
 IR Inten    --     31.0826               101.2709               125.9634
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.01     0.02   0.04   0.00     0.00  -0.01   0.00
     5   1     0.00   0.00  -0.01    -0.02   0.02   0.02     0.00   0.00   0.00
     6   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.03  -0.03  -0.06     0.00   0.01   0.01
    14   1     0.00   0.00   0.00    -0.14  -0.08   0.68    -0.02   0.01  -0.13
    15   1     0.00   0.00   0.00    -0.21   0.61   0.23     0.04  -0.11  -0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.04   0.07    -0.01   0.00   0.00    -0.04   0.00   0.02
    18   1    -0.05   0.24   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.09  -0.10   0.19     0.00   0.00   0.00     0.00   0.00   0.01
    20   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.12   0.10  -0.32     0.00   0.00   0.00     0.02   0.00  -0.01
    23   6    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.20   0.33   0.46     0.00   0.00   0.00    -0.01  -0.02   0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    26   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    27   1    -0.11   0.13  -0.16     0.00   0.00   0.00    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.05  -0.04  -0.02
    29   6     0.01   0.01   0.01     0.00   0.00   0.00     0.03  -0.02   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.01
    31   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.43   0.09   0.32     0.00   0.00   0.00     0.02   0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.03   0.01   0.01     0.00   0.00  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.03   0.03   0.02     0.00   0.01   0.01     0.02   0.04   0.05
    39   1    -0.02  -0.01   0.01     0.10   0.07  -0.05     0.52   0.36  -0.28
    40   1     0.01  -0.02  -0.01     0.03   0.08   0.08     0.25   0.40   0.49
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1780.8062              1816.5103              3112.0753
 Red. masses --      8.1906                 9.6625                 1.0376
 Frc consts  --     15.3037                18.7852                 5.9208
 IR Inten    --   1009.2181               624.8558                42.4065
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01    -0.04  -0.01  -0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04  -0.02
     4   1     0.00   0.00   0.00     0.01   0.01   0.01     0.58  -0.26  -0.15
     5   1     0.00   0.00   0.00    -0.02   0.02   0.01    -0.32  -0.26  -0.16
     6   1     0.00   0.00   0.00    -0.01  -0.04   0.00    -0.06   0.03   0.55
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.01     0.01  -0.16   0.08
     9   1     0.00   0.00   0.00    -0.04   0.00  -0.01     0.01  -0.01  -0.11
    10   1     0.00   0.00   0.00     0.01  -0.02   0.02     0.11   0.10   0.06
    11   6     0.06   0.00   0.03     0.66   0.03   0.28     0.00   0.00   0.00
    12   8    -0.04   0.00  -0.02    -0.40  -0.01  -0.16     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.02   0.00   0.04    -0.03  -0.02   0.14     0.00   0.00   0.00
    15   1    -0.02   0.03   0.02    -0.15   0.14   0.08     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09   0.02  -0.06    -0.01   0.00   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.04   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.02  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    25   8    -0.07   0.03  -0.03     0.01   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.08   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    27   1     0.00  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.46  -0.46   0.12    -0.05   0.05  -0.02     0.00   0.00   0.00
    30   8    -0.27   0.26  -0.07     0.03  -0.03   0.01     0.00   0.00   0.00
    31   1     0.36  -0.03   0.20    -0.04   0.00  -0.02     0.00   0.00   0.00
    32   1    -0.02   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.06   0.03  -0.02     0.00  -0.01  -0.07
    35   1    -0.01   0.00   0.00    -0.02   0.00  -0.01     0.00  -0.01   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    37   1     0.04   0.00  -0.02     0.40  -0.03  -0.15     0.00   0.00   0.00
    38   1    -0.02   0.14   0.07     0.00  -0.01  -0.01     0.00   0.00   0.00
    39   1    -0.30  -0.13   0.09     0.07   0.03  -0.02     0.00   0.00   0.00
    40   1    -0.12  -0.15  -0.20    -0.02   0.07   0.03     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.6049              3115.6367              3116.3462
 Red. masses --      1.0545                 1.0772                 1.0674
 Frc consts  --      6.0194                 6.1606                 6.1076
 IR Inten    --     15.7230                20.9696                30.9339
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.07     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.16  -0.07  -0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.09  -0.07  -0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.02   0.26  -0.12     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.01   0.08     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.18  -0.16  -0.10     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.14  -0.51  -0.17     0.00   0.00   0.00     0.20   0.73   0.25
    18   1     0.00   0.08  -0.10     0.00   0.00   0.00     0.00  -0.01   0.02
    19   1    -0.01  -0.03  -0.01     0.00   0.00   0.00    -0.02  -0.07  -0.02
    20   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    21   6     0.01   0.04   0.01     0.00   0.00   0.00    -0.02  -0.06  -0.02
    22   1     0.16   0.58   0.17     0.00   0.00   0.00     0.09   0.31   0.09
    23   6     0.00  -0.04   0.02     0.00   0.00   0.00     0.01  -0.02   0.02
    24   1    -0.36   0.00  -0.15     0.00   0.00   0.00    -0.35   0.00  -0.14
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.07   0.04   0.09     0.00   0.00   0.00     0.01   0.00  -0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.21  -0.11  -0.24     0.00   0.00   0.00     0.20  -0.10  -0.22
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.05   0.09   0.88     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.03  -0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.02  -0.02     0.00   0.00   0.00     0.01  -0.02   0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3120.9821              3123.5228              3155.8899
 Red. masses --      1.0453                 1.0369                 1.0840
 Frc consts  --      5.9991                 5.9607                 6.3612
 IR Inten    --     24.4797                22.5360                 2.7156
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.08   0.02
     2   6     0.00   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.11  -0.05  -0.03     0.00   0.00   0.00     0.02  -0.01   0.00
     5   1    -0.05  -0.04  -0.03     0.00   0.00   0.00     0.01   0.01   0.00
     6   1    -0.02   0.01   0.17     0.00   0.00   0.00     0.00   0.00   0.02
     7   6     0.04  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.05   0.55  -0.25     0.00   0.00   0.00     0.00  -0.01   0.00
     9   1    -0.06   0.03   0.41     0.00   0.00   0.00     0.00   0.00   0.03
    10   1    -0.35  -0.31  -0.20     0.00   0.00   0.00    -0.04  -0.03  -0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02  -0.07  -0.03     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.03  -0.40   0.50     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.16   0.45   0.14     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.04   0.01  -0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.03   0.11   0.03     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.07   0.00  -0.03     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.32  -0.19  -0.41     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03  -0.02  -0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.04  -0.39     0.00   0.00   0.00     0.00   0.00  -0.05
    35   1     0.02  -0.05   0.02     0.00   0.00   0.00    -0.26   0.91  -0.29
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3173.5002              3176.9841              3178.8025
 Red. masses --      1.1010                 1.0870                 1.1004
 Frc consts  --      6.5328                 6.4641                 6.5514
 IR Inten    --     50.1435                11.9332                35.6371
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.08   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.63  -0.30  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.26   0.24   0.15     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.04  -0.03  -0.56     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.03   0.13   0.04
    18   1     0.00   0.00   0.00     0.00   0.03  -0.04     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.02   0.01    -0.02  -0.06  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.01   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    22   1     0.00   0.00   0.00     0.04   0.16   0.04     0.15   0.60   0.17
    23   6     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.05  -0.05  -0.05
    24   1     0.00   0.00   0.00     0.12   0.00   0.05     0.62  -0.02   0.26
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.02   0.05  -0.06     0.00  -0.01   0.01
    27   1     0.00   0.00   0.00     0.04  -0.03  -0.05     0.02  -0.01  -0.03
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06   0.02   0.06    -0.16   0.06   0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.01  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.19  -0.59   0.74    -0.04   0.14  -0.17
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3180.3035              3188.9260              3189.1555
 Red. masses --      1.1025                 1.1028                 1.1021
 Frc consts  --      6.5698                 6.6075                 6.6043
 IR Inten    --     40.6025                26.3713                37.8777
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.01   0.01     0.00   0.00   0.00    -0.05  -0.04  -0.07
     4   1     0.02  -0.01   0.00     0.00   0.00   0.00     0.04  -0.03  -0.02
     5   1    -0.05  -0.04  -0.03     0.00   0.00   0.00     0.57   0.48   0.28
     6   1     0.01   0.00  -0.09     0.00   0.00   0.00    -0.06   0.02   0.57
     7   6    -0.04  -0.08   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     8   1    -0.07   0.59  -0.28     0.00   0.00   0.00    -0.01   0.08  -0.04
     9   1     0.00  -0.02  -0.05     0.00   0.00   0.00     0.01  -0.01  -0.09
    10   1     0.52   0.43   0.29     0.00   0.00   0.00     0.05   0.04   0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.04  -0.41   0.50     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.02  -0.06  -0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.03   0.02  -0.08     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.01  -0.03  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.16   0.00   0.07     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.40   0.24   0.49     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.16  -0.08  -0.18     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.01   0.09
    35   1    -0.01   0.05  -0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.02  -0.06   0.07     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3191.2654              3202.6666              3210.6354
 Red. masses --      1.1017                 1.1022                 1.1006
 Frc consts  --      6.6104                 6.6609                 6.6842
 IR Inten    --     45.6888                36.1572                31.3126
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03   0.02
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.06
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.09
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.25   0.10
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.07   0.88
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.19   0.11
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.02  -0.01     0.03   0.10   0.04     0.00   0.00   0.00
    18   1    -0.01   0.15  -0.18    -0.02   0.17  -0.24     0.00   0.00   0.00
    19   1     0.03   0.09   0.04     0.29   0.76   0.24     0.00   0.00   0.00
    20   6    -0.01  -0.01   0.02     0.00  -0.09  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    22   1    -0.06  -0.15  -0.04     0.01   0.05   0.01     0.00   0.00   0.00
    23   6    -0.07   0.03   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
    24   1     0.41   0.00   0.18     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.12  -0.07  -0.14    -0.24   0.13   0.30     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.51  -0.24  -0.58    -0.05   0.02   0.06     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.11
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01   0.01     0.00   0.01  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3602.4110              3607.0586              3667.3837
 Red. masses --      1.0529                 1.0529                 1.0929
 Frc consts  --      8.0507                 8.0710                 8.6603
 IR Inten    --     24.6383                52.8491                51.8326
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.04  -0.04     0.00   0.01   0.02     0.00   0.02  -0.01
    14   1    -0.07   0.74   0.04     0.03  -0.27  -0.01     0.01  -0.14  -0.01
    15   1     0.04  -0.22   0.52    -0.02   0.09  -0.21     0.02  -0.07   0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.01   0.02   0.00     0.03   0.05   0.00    -0.02   0.01   0.07
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.01  -0.01
    39   1     0.00  -0.13  -0.19     0.01  -0.34  -0.51     0.01  -0.44  -0.59
    40   1    -0.14  -0.13   0.20    -0.36  -0.33   0.51     0.32   0.31  -0.44
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3668.3811              3875.2240              3890.2723
 Red. masses --      1.0927                 1.0653                 1.0652
 Frc consts  --      8.6633                 9.4260                 9.4981
 IR Inten    --     85.2968               256.4958               229.3459
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.05  -0.58  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.06  -0.27   0.72     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00  -0.06  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.95   0.29     0.00  -0.01   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.06
    37   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.29  -0.12  -0.95
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.10   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.09  -0.08   0.12     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2965.76728********************
           X            1.00000   0.00054  -0.00194
           Y           -0.00040   0.99740   0.07208
           Z            0.00198  -0.07208   0.99740
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02920     0.00856     0.00809
 Rotational constants (GHZ):           0.60852     0.17835     0.16849
 Zero-point vibrational energy     914921.9 (Joules/Mol)
                                  218.67158 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     38.18    43.28    46.91    69.00    90.74
          (Kelvin)            118.77   129.92   133.09   171.41   185.77
                              201.13   239.41   252.44   274.06   297.34
                              320.44   339.64   349.93   361.51   375.19
                              391.03   402.81   407.44   457.98   509.65
                              533.04   584.85   599.57   652.34   660.50
                              707.64   772.62   813.22   831.10   859.18
                              867.89   916.86   924.03  1009.03  1040.33
                             1097.68  1115.50  1231.85  1233.09  1331.07
                             1346.96  1398.40  1403.07  1430.77  1448.25
                             1452.74  1457.73  1586.80  1606.68  1653.17
                             1661.92  1680.60  1699.47  1736.14  1779.66
                             1792.68  1796.80  1815.62  1832.63  1853.79
                             1861.56  1944.63  1962.85  2025.22  2036.81
                             2041.17  2043.33  2056.62  2070.30  2102.69
                             2109.88  2129.49  2138.39  2184.21  2201.00
                             2206.44  2213.24  2220.96  2221.73  2230.92
                             2241.65  2242.03  2244.41  2446.70  2475.81
                             2562.18  2613.55  4477.58  4478.34  4482.70
                             4483.72  4490.39  4494.05  4540.62  4565.95
                             4570.97  4573.58  4575.74  4588.15  4588.48
                             4591.51  4607.92  4619.38  5183.06  5189.75
                             5276.54  5277.98  5575.58  5597.23
 
 Zero-point correction=                           0.348475 (Hartree/Particle)
 Thermal correction to Energy=                    0.370859
 Thermal correction to Enthalpy=                  0.371803
 Thermal correction to Gibbs Free Energy=         0.294712
 Sum of electronic and zero-point Energies=          -2904.755620
 Sum of electronic and thermal Energies=             -2904.733236
 Sum of electronic and thermal Enthalpies=           -2904.732292
 Sum of electronic and thermal Free Energies=        -2904.809383
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.718             79.984            162.254
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.130
 Vibrational            230.940             74.022             83.451
 Vibration     1          0.593              1.984              6.073
 Vibration     2          0.594              1.984              5.824
 Vibration     3          0.594              1.983              5.664
 Vibration     4          0.595              1.978              4.900
 Vibration     5          0.597              1.972              4.359
 Vibration     6          0.600              1.961              3.829
 Vibration     7          0.602              1.956              3.654
 Vibration     8          0.602              1.955              3.606
 Vibration     9          0.609              1.933              3.114
 Vibration    10          0.612              1.924              2.959
 Vibration    11          0.615              1.914              2.807
 Vibration    12          0.624              1.884              2.476
 Vibration    13          0.627              1.873              2.376
 Vibration    14          0.634              1.853              2.223
 Vibration    15          0.641              1.830              2.073
 Vibration    16          0.648              1.806              1.937
 Vibration    17          0.655              1.786              1.832
 Vibration    18          0.659              1.774              1.779
 Vibration    19          0.663              1.761              1.722
 Vibration    20          0.669              1.745              1.657
 Vibration    21          0.675              1.725              1.585
 Vibration    22          0.680              1.711              1.534
 Vibration    23          0.682              1.705              1.514
 Vibration    24          0.705              1.639              1.319
 Vibration    25          0.730              1.567              1.147
 Vibration    26          0.742              1.533              1.078
 Vibration    27          0.771              1.456              0.939
 Vibration    28          0.780              1.434              0.903
 Vibration    29          0.812              1.353              0.786
 Vibration    30          0.817              1.341              0.769
 Vibration    31          0.848              1.268              0.679
 Vibration    32          0.892              1.168              0.572
 Vibration    33          0.921              1.107              0.514
 Vibration    34          0.934              1.080              0.490
 Vibration    35          0.955              1.038              0.455
 Vibration    36          0.962              1.025              0.444
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.276944-135       -135.557608       -312.132928
 Total V=0       0.536514D+25         24.729581         56.941965
 Vib (Bot)       0.907151-151       -151.042320       -347.787795
 Vib (Bot)    1  0.780280D+01          0.892251          2.054483
 Vib (Bot)    2  0.688217D+01          0.837726          1.928935
 Vib (Bot)    3  0.634938D+01          0.802731          1.848358
 Vib (Bot)    4  0.431144D+01          0.634622          1.461272
 Vib (Bot)    5  0.327316D+01          0.514967          1.185755
 Vib (Bot)    6  0.249372D+01          0.396848          0.913777
 Vib (Bot)    7  0.227688D+01          0.357340          0.822805
 Vib (Bot)    8  0.222168D+01          0.346681          0.798262
 Vib (Bot)    9  0.171566D+01          0.234432          0.539799
 Vib (Bot)   10  0.157929D+01          0.198462          0.456975
 Vib (Bot)   11  0.145463D+01          0.162752          0.374751
 Vib (Bot)   12  0.121252D+01          0.083687          0.192697
 Vib (Bot)   13  0.114653D+01          0.059385          0.136739
 Vib (Bot)   14  0.105053D+01          0.021410          0.049298
 Vib (Bot)   15  0.962362D+00         -0.016661         -0.038365
 Vib (Bot)   16  0.887114D+00         -0.052021         -0.119782
 Vib (Bot)   17  0.832102D+00         -0.079823         -0.183800
 Vib (Bot)   18  0.805030D+00         -0.094188         -0.216875
 Vib (Bot)   19  0.776300D+00         -0.109971         -0.253217
 Vib (Bot)   20  0.744565D+00         -0.128097         -0.294954
 Vib (Bot)   21  0.710440D+00         -0.148473         -0.341871
 Vib (Bot)   22  0.686745D+00         -0.163204         -0.375792
 Vib (Bot)   23  0.677780D+00         -0.168911         -0.388932
 Vib (Bot)   24  0.591161D+00         -0.228294         -0.525666
 Vib (Bot)   25  0.519422D+00         -0.284480         -0.655039
 Vib (Bot)   26  0.491246D+00         -0.308701         -0.710811
 Vib (Bot)   27  0.436379D+00         -0.360136         -0.829243
 Vib (Bot)   28  0.422407D+00         -0.374269         -0.861786
 Vib (Bot)   29  0.377179D+00         -0.423452         -0.975035
 Vib (Bot)   30  0.370786D+00         -0.430876         -0.992130
 Vib (Bot)   31  0.336575D+00         -0.472918         -1.088933
 Vib (Bot)   32  0.295874D+00         -0.528893         -1.217821
 Vib (Bot)   33  0.273577D+00         -0.562920         -1.296171
 Vib (Bot)   34  0.264420D+00         -0.577705         -1.330216
 Vib (Bot)   35  0.250779D+00         -0.600708         -1.383182
 Vib (Bot)   36  0.246720D+00         -0.607795         -1.399500
 Vib (V=0)       0.175739D+10          9.244869         21.287098
 Vib (V=0)    1  0.831880D+01          0.920061          2.118519
 Vib (V=0)    2  0.740031D+01          0.869250          2.001522
 Vib (V=0)    3  0.686904D+01          0.836896          1.927024
 Vib (V=0)    4  0.484033D+01          0.684875          1.576984
 Vib (V=0)    5  0.381113D+01          0.581053          1.337925
 Vib (V=0)    6  0.304336D+01          0.483353          1.112961
 Vib (V=0)    7  0.283113D+01          0.451960          1.040676
 Vib (V=0)    8  0.277724D+01          0.443614          1.021459
 Vib (V=0)    9  0.228704D+01          0.359273          0.827256
 Vib (V=0)   10  0.215655D+01          0.333759          0.768509
 Vib (V=0)   11  0.203816D+01          0.309239          0.712049
 Vib (V=0)   12  0.181156D+01          0.258053          0.594189
 Vib (V=0)   13  0.175081D+01          0.243239          0.560079
 Vib (V=0)   14  0.166345D+01          0.221010          0.508895
 Vib (V=0)   15  0.158450D+01          0.199892          0.460269
 Vib (V=0)   16  0.151832D+01          0.181363          0.417603
 Vib (V=0)   17  0.147077D+01          0.167545          0.385786
 Vib (V=0)   18  0.144767D+01          0.160669          0.369954
 Vib (V=0)   19  0.142339D+01          0.153323          0.353038
 Vib (V=0)   20  0.139687D+01          0.145156          0.334235
 Vib (V=0)   21  0.136875D+01          0.136324          0.313897
 Vib (V=0)   22  0.134948D+01          0.130167          0.299721
 Vib (V=0)   23  0.134225D+01          0.127834          0.294348
 Vib (V=0)   24  0.127426D+01          0.105257          0.242362
 Vib (V=0)   25  0.122097D+01          0.086705          0.199646
 Vib (V=0)   26  0.120094D+01          0.079523          0.183108
 Vib (V=0)   27  0.116365D+01          0.065821          0.151559
 Vib (V=0)   28  0.115454D+01          0.062410          0.143705
 Vib (V=0)   29  0.112631D+01          0.051658          0.118947
 Vib (V=0)   30  0.112248D+01          0.050179          0.115541
 Vib (V=0)   31  0.110273D+01          0.042469          0.097789
 Vib (V=0)   32  0.108098D+01          0.033819          0.077871
 Vib (V=0)   33  0.106995D+01          0.029364          0.067613
 Vib (V=0)   34  0.106561D+01          0.027600          0.063550
 Vib (V=0)   35  0.105937D+01          0.025046          0.057671
 Vib (V=0)   36  0.105756D+01          0.024304          0.055962
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.641814D+07          6.807409         15.674639
 
                                                        Val_SS_Cis_Neu_CuCl_2
                                                             IR Spectrum
 
     33     33333333333333333333         1111111111111111111111111111111111111111111                                                 
     88     66662211111111111111         877755555555554444444444332222222211111100099999887777666555544444333222222222111111        
     97     66001098887775221111         18206555443331886632211065987644308654101109773255762043097639551075188765432097642199864332
     05     87721319909746416632         71110881448408606199096842484296771859733074526576533127378572937604830211363705609930338307
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX     X                            XXXX      X  X             XX  XXX X   X          XXXXXX                                    
     XX                                  XX                          X      X                XX X                                    
     XX                                  XX                          X      X                                                        
     XX                                  XX                                 X                                                        
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000008   -0.000000369   -0.000001687
      2        6          -0.000000148   -0.000001415    0.000001857
      3        6          -0.000000423    0.000000739    0.000006646
      4        1          -0.000000520   -0.000000015    0.000008109
      5        1          -0.000000549   -0.000000305    0.000009074
      6        1          -0.000000189    0.000004645    0.000006417
      7        6          -0.000000009   -0.000000181   -0.000000045
      8        1           0.000000134   -0.000001780   -0.000003419
      9        1           0.000000161    0.000003563   -0.000000375
     10        1          -0.000000195   -0.000001478    0.000002358
     11        6           0.000000456    0.000004697   -0.000002281
     12        8           0.000000413    0.000005839   -0.000002608
     13        7          -0.000000016   -0.000002962   -0.000000605
     14        1          -0.000000088   -0.000003426    0.000002734
     15        1          -0.000000121   -0.000006412   -0.000001816
     16       29           0.000000130   -0.000000566   -0.000003792
     17        1          -0.000000466   -0.000003293    0.000005584
     18        1          -0.000000162    0.000002426    0.000004364
     19        1           0.000000095    0.000000427   -0.000001413
     20        6          -0.000000146   -0.000000545    0.000002056
     21        6          -0.000000189   -0.000002184    0.000002040
     22        1           0.000000064   -0.000005506   -0.000004846
     23        6          -0.000000184   -0.000006379   -0.000001223
     24        1          -0.000000295   -0.000007791   -0.000001138
     25        8           0.000000523    0.000005774   -0.000005134
     26        6           0.000000003    0.000001851    0.000001072
     27        1          -0.000000325   -0.000003367    0.000003296
     28        7          -0.000000085    0.000000309    0.000001974
     29        6           0.000000397    0.000003483   -0.000003865
     30        8           0.000000366    0.000002730   -0.000006658
     31        1           0.000000759    0.000006678   -0.000008371
     32        1          -0.000000337   -0.000009180   -0.000000181
     33       17           0.000000499   -0.000003111   -0.000011090
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011090 RMS     0.000003571
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Aug  4 09:50:21 2021, MaxMem=  4294967296 cpu:        16.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE 
 MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE
 WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE
 DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE
 LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED 
 TO BE SOLUBLE.

                                        -- P. A. M. DIRAC, 1929
 Job cpu time:      25 days 17 hours 59 minutes 21.8 seconds.
 File lengths (MBytes):  RWF=   3007 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Wed Aug  4 09:50:21 2021.
